Molecule SMILES: ON=C1CN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.75184, 1.53509, 1.15689
Dipole moment mu (Debye): 1.3568
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1059.1525
Zero-point vibrational energy (Hartree): 0.136691
Internal energy at 0 K (Hartree): -455.061988
Internal energy at 298.15 K (Hartree): -455.054242
Enthalpy at 298.15 K (Hartree): -455.053298
Free energy at 298.15 K (Hartree): -455.093953
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1587.010421576
Atomization energy at 298.15 K (kcal/mol): -1597.258271055
Atomization enthalpy at 298.15 K (kcal/mol): -1606.741187063
Atomization free energy at 298.15 K (kcal/mol): -1470.312572846