Molecule SMILES: CC1OCC2N3CC12C3
Rotational constants A, B, C (GHz): 2.82222, 1.70457, 1.32723
Dipole moment mu (Debye): 1.4155
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1023.409
Zero-point vibrational energy (Hartree): 0.172823
Internal energy at 0 K (Hartree): -403.043777
Internal energy at 298.15 K (Hartree): -403.03631
Enthalpy at 298.15 K (Hartree): -403.035366
Free energy at 298.15 K (Hartree): -403.075522
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1860.52025937
Atomization energy at 298.15 K (kcal/mol): -1873.61009711
Atomization enthalpy at 298.15 K (kcal/mol): -1884.872001133
Atomization free energy at 298.15 K (kcal/mol): -1724.192046593