Molecule SMILES: CC1CC(=O)N1CCO
Rotational constants A, B, C (GHz): 2.3113, 1.2851, 0.89478
Dipole moment mu (Debye): 3.4505
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1319.7671
Zero-point vibrational energy (Hartree): 0.170091
Internal energy at 0 K (Hartree): -440.309165
Internal energy at 298.15 K (Hartree): -440.299442
Enthalpy at 298.15 K (Hartree): -440.298497
Free energy at 298.15 K (Hartree): -440.344427
Heat capacity at 298.15 K (cal/mol K): 35.079
Atomization energy at 0 K (kcal/mol): -1890.3777650991
Atomization energy at 298.15 K (kcal/mol): -1902.051315026
Atomization enthalpy at 298.15 K (kcal/mol): -1913.31259154
Atomization free energy at 298.15 K (kcal/mol): -1756.000477803