Molecule SMILES: OCC1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.36252, 1.3267, 1.27256
Dipole moment mu (Debye): 2.918
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1078.506
Zero-point vibrational energy (Hartree): 0.174408
Internal energy at 0 K (Hartree): -403.136267
Internal energy at 298.15 K (Hartree): -403.128905
Enthalpy at 298.15 K (Hartree): -403.127961
Free energy at 298.15 K (Hartree): -403.168079
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1918.55856678
Atomization energy at 298.15 K (kcal/mol): -1931.7142929651
Atomization enthalpy at 298.15 K (kcal/mol): -1942.976196988
Atomization free energy at 298.15 K (kcal/mol): -1782.272397106