Molecule SMILES: N=C1OCC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.5543, 1.22137, 1.09388
Dipole moment mu (Debye): 2.0529
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1110.2123
Zero-point vibrational energy (Hartree): 0.125034
Internal energy at 0 K (Hartree): -437.90432
Internal energy at 298.15 K (Hartree): -437.896677
Enthalpy at 298.15 K (Hartree): -437.895733
Free energy at 298.15 K (Hartree): -437.936737
Heat capacity at 298.15 K (cal/mol K): 28.691
Atomization energy at 0 K (kcal/mol): -1637.019123822
Atomization energy at 298.15 K (kcal/mol): -1646.443681493
Atomization enthalpy at 298.15 K (kcal/mol): -1655.333601496
Atomization free energy at 298.15 K (kcal/mol): -1527.598496965