Molecule SMILES: NC1=C(C=O)C2CC2C1
Rotational constants A, B, C (GHz): 2.23195, 1.65169, 1.02818
Dipole moment mu (Debye): 5.3088
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1153.3416
Zero-point vibrational energy (Hartree): 0.148591
Internal energy at 0 K (Hartree): -401.97021
Internal energy at 298.15 K (Hartree): -401.962046
Enthalpy at 298.15 K (Hartree): -401.961102
Free energy at 298.15 K (Hartree): -402.00273
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1814.698924681
Atomization energy at 298.15 K (kcal/mol): -1825.57428316
Atomization enthalpy at 298.15 K (kcal/mol): -1835.650195173
Atomization free energy at 298.15 K (kcal/mol): -1692.227993151