Molecule SMILES: NC1=CC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.58429, 1.7015, 1.21887
Dipole moment mu (Debye): 5.7935
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1039.1194
Zero-point vibrational energy (Hartree): 0.150601
Internal energy at 0 K (Hartree): -401.97762
Internal energy at 298.15 K (Hartree): -401.970206
Enthalpy at 298.15 K (Hartree): -401.969262
Free energy at 298.15 K (Hartree): -402.009086
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1819.348766371
Atomization energy at 298.15 K (kcal/mol): -1830.6947566001
Atomization enthalpy at 298.15 K (kcal/mol): -1840.770668613
Atomization free energy at 298.15 K (kcal/mol): -1696.216440355