Molecule SMILES: CC1CC1N1CCC1=O
Rotational constants A, B, C (GHz): 2.69786, 1.26187, 1.0705
Dipole moment mu (Debye): 3.4425
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1224.1306
Zero-point vibrational energy (Hartree): 0.170993
Internal energy at 0 K (Hartree): -403.160602
Internal energy at 298.15 K (Hartree): -403.151599
Enthalpy at 298.15 K (Hartree): -403.150655
Free energy at 298.15 K (Hartree): -403.195245
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1933.828998295
Atomization energy at 298.15 K (kcal/mol): -1945.954982211
Atomization enthalpy at 298.15 K (kcal/mol): -1957.216886234
Atomization free energy at 298.15 K (kcal/mol): -1799.3193066