Molecule SMILES: CC1CCC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.78359, 1.3998, 0.9697
Dipole moment mu (Debye): 5.2985
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1200.9045
Zero-point vibrational energy (Hartree): 0.14746
Internal energy at 0 K (Hartree): -439.12089
Internal energy at 298.15 K (Hartree): -439.112314
Enthalpy at 298.15 K (Hartree): -439.11137
Free energy at 298.15 K (Hartree): -439.155036
Heat capacity at 298.15 K (cal/mol K): 31.873
Atomization energy at 0 K (kcal/mol): -1772.5761280381
Atomization energy at 298.15 K (kcal/mol): -1783.1923253001
Atomization enthalpy at 298.15 K (kcal/mol): -1793.2682373131
Atomization free energy at 298.15 K (kcal/mol): -1650.86950247