Molecule SMILES: N=C1OCC2CC12C=O
Rotational constants A, B, C (GHz): 2.68952, 1.61037, 1.16237
Dipole moment mu (Debye): 3.3368
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1038.0693
Zero-point vibrational energy (Hartree): 0.125011
Internal energy at 0 K (Hartree): -437.904915
Internal energy at 298.15 K (Hartree): -437.897209
Enthalpy at 298.15 K (Hartree): -437.896265
Free energy at 298.15 K (Hartree): -437.937335
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1637.3924916771
Atomization energy at 298.15 K (kcal/mol): -1646.777516281
Atomization enthalpy at 298.15 K (kcal/mol): -1655.667436284
Atomization free energy at 298.15 K (kcal/mol): -1527.9737473471