Molecule SMILES: CN1CC1(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.76141, 1.29107, 1.09315
Dipole moment mu (Debye): 1.2341
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1160.5405
Zero-point vibrational energy (Hartree): 0.145174
Internal energy at 0 K (Hartree): -439.031411
Internal energy at 298.15 K (Hartree): -439.022411
Enthalpy at 298.15 K (Hartree): -439.021467
Free energy at 298.15 K (Hartree): -439.065237
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1716.427250227
Atomization energy at 298.15 K (kcal/mol): -1726.777383673
Atomization enthalpy at 298.15 K (kcal/mol): -1736.853295686
Atomization free energy at 298.15 K (kcal/mol): -1594.519821779