Molecule SMILES: CC1(C=O)C2CCCN12
Rotational constants A, B, C (GHz): 3.52107, 1.15907, 1.13354
Dipole moment mu (Debye): 3.5391
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1174.048
Zero-point vibrational energy (Hartree): 0.171464
Internal energy at 0 K (Hartree): -403.147939
Internal energy at 298.15 K (Hartree): -403.139443
Enthalpy at 298.15 K (Hartree): -403.138499
Free energy at 298.15 K (Hartree): -403.180901
Heat capacity at 298.15 K (cal/mol K): 32.472
Atomization energy at 0 K (kcal/mol): -1925.8828518281
Atomization energy at 298.15 K (kcal/mol): -1938.3269828071
Atomization enthalpy at 298.15 K (kcal/mol): -1949.58888683
Atomization free energy at 298.15 K (kcal/mol): -1790.318317504