Molecule SMILES: CC1=CCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.67827, 1.70831, 1.1273
Dipole moment mu (Debye): 3.8756
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1086.654
Zero-point vibrational energy (Hartree): 0.148671
Internal energy at 0 K (Hartree): -401.96747
Internal energy at 298.15 K (Hartree): -401.959414
Enthalpy at 298.15 K (Hartree): -401.95847
Free energy at 298.15 K (Hartree): -402.000156
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1812.9795500211
Atomization energy at 298.15 K (kcal/mol): -1823.9226794721
Atomization enthalpy at 298.15 K (kcal/mol): -1833.998591485
Atomization free energy at 298.15 K (kcal/mol): -1690.6127849851