Molecule SMILES: OC1CCC11CNC1=O
Rotational constants A, B, C (GHz): 2.50411, 1.35133, 1.2563
Dipole moment mu (Debye): 4.2809
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1099.5399
Zero-point vibrational energy (Hartree): 0.14791
Internal energy at 0 K (Hartree): -439.090877
Internal energy at 298.15 K (Hartree): -439.082303
Enthalpy at 298.15 K (Hartree): -439.081358
Free energy at 298.15 K (Hartree): -439.124306
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1753.7427004211
Atomization energy at 298.15 K (kcal/mol): -1764.3601527011
Atomization enthalpy at 298.15 K (kcal/mol): -1774.435437205
Atomization free energy at 298.15 K (kcal/mol): -1631.5861509