Molecule SMILES: CC1C2C3COCC2N13
Rotational constants A, B, C (GHz): 3.99704, 1.35792, 1.18358
Dipole moment mu (Debye): 2.4417
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1098.762
Zero-point vibrational energy (Hartree): 0.173115
Internal energy at 0 K (Hartree): -403.073027
Internal energy at 298.15 K (Hartree): -403.065466
Enthalpy at 298.15 K (Hartree): -403.064522
Free energy at 298.15 K (Hartree): -403.104907
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1878.8748976201
Atomization energy at 298.15 K (kcal/mol): -1891.9057495141
Atomization enthalpy at 298.15 K (kcal/mol): -1903.167653537
Atomization free energy at 298.15 K (kcal/mol): -1742.6313985581