Molecule SMILES: CN1C2CC2(O)CC1=O
Rotational constants A, B, C (GHz): 2.93457, 1.42448, 1.09599
Dipole moment mu (Debye): 2.8015
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1117.0714
Zero-point vibrational energy (Hartree): 0.147413
Internal energy at 0 K (Hartree): -439.111009
Internal energy at 298.15 K (Hartree): -439.102497
Enthalpy at 298.15 K (Hartree): -439.101553
Free energy at 298.15 K (Hartree): -439.143912
Heat capacity at 298.15 K (cal/mol K): 32.41
Atomization energy at 0 K (kcal/mol): -1766.3757116091
Atomization energy at 298.15 K (kcal/mol): -1777.0320694471
Atomization enthalpy at 298.15 K (kcal/mol): -1787.10798146
Atomization free energy at 298.15 K (kcal/mol): -1643.889092354