Molecule SMILES: CC1C2NC2C2OCC12
Rotational constants A, B, C (GHz): 2.50658, 1.8704, 1.38524
Dipole moment mu (Debye): 2.7083
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1000.9234
Zero-point vibrational energy (Hartree): 0.173618
Internal energy at 0 K (Hartree): -403.111636
Internal energy at 298.15 K (Hartree): -403.104169
Enthalpy at 298.15 K (Hartree): -403.103225
Free energy at 298.15 K (Hartree): -403.143293
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1903.102392601
Atomization energy at 298.15 K (kcal/mol): -1916.1922303411
Atomization enthalpy at 298.15 K (kcal/mol): -1927.454134364
Atomization free energy at 298.15 K (kcal/mol): -1766.7189590321