Molecule SMILES: CC1=C2CCC2NC1=O
Rotational constants A, B, C (GHz): 2.83196, 1.57348, 1.08216
Dipole moment mu (Debye): 4.0166
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1113.1124
Zero-point vibrational energy (Hartree): 0.148915
Internal energy at 0 K (Hartree): -401.97963
Internal energy at 298.15 K (Hartree): -401.971556
Enthalpy at 298.15 K (Hartree): -401.970612
Free energy at 298.15 K (Hartree): -402.012336
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1820.6100594611
Atomization energy at 298.15 K (kcal/mol): -1831.5418937501
Atomization enthalpy at 298.15 K (kcal/mol): -1841.617805763
Atomization free energy at 298.15 K (kcal/mol): -1698.2558446051