Molecule SMILES: CN1CCC1=O
Rotational constants A, B, C (GHz): 4.92227, 4.22037, 2.37488
Dipole moment mu (Debye): 3.6013
Isotropic polarizability alpha (Bohr^3): 51.94
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 542.8932
Zero-point vibrational energy (Hartree): 0.108561
Internal energy at 0 K (Hartree): -286.514923
Internal energy at 298.15 K (Hartree): -286.508751
Enthalpy at 298.15 K (Hartree): -286.507807
Free energy at 298.15 K (Hartree): -286.544706
Heat capacity at 298.15 K (cal/mol K): 21.114
Atomization energy at 0 K (kcal/mol): -1240.889007356
Atomization energy at 298.15 K (kcal/mol): -1248.569717516
Atomization enthalpy at 298.15 K (kcal/mol): -1255.682532031
Atomization free energy at 298.15 K (kcal/mol): -1157.45290068