Molecule SMILES: CC1CC(=O)C1N1CC1
Rotational constants A, B, C (GHz): 2.34789, 1.53695, 1.13504
Dipole moment mu (Debye): 1.6205
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1150.7353
Zero-point vibrational energy (Hartree): 0.169796
Internal energy at 0 K (Hartree): -403.122319
Internal energy at 298.15 K (Hartree): -403.113338
Enthalpy at 298.15 K (Hartree): -403.112394
Free energy at 298.15 K (Hartree): -403.156386
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1909.8060712481
Atomization energy at 298.15 K (kcal/mol): -1921.945860362
Atomization enthalpy at 298.15 K (kcal/mol): -1933.207764385
Atomization free energy at 298.15 K (kcal/mol): -1774.934934369