Molecule SMILES: CCC1(O)CC1N1CC1
Rotational constants A, B, C (GHz): 3.01488, 0.97888, 0.90495
Dipole moment mu (Debye): 0.5999
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1432.9535
Zero-point vibrational energy (Hartree): 0.192245
Internal energy at 0 K (Hartree): -404.300699
Internal energy at 298.15 K (Hartree): -404.29082
Enthalpy at 298.15 K (Hartree): -404.289876
Free energy at 298.15 K (Hartree): -404.335544
Heat capacity at 298.15 K (cal/mol K): 37.232
Atomization energy at 0 K (kcal/mol): -2021.3985067541
Atomization energy at 298.15 K (kcal/mol): -2034.751898274
Atomization enthalpy at 298.15 K (kcal/mol): -2047.199794307
Atomization free energy at 298.15 K (kcal/mol): -1873.6446101051