Molecule SMILES: CC1NC11CCC1=O
Rotational constants A, B, C (GHz): 3.50115, 1.6742, 1.3604
Dipole moment mu (Debye): 2.0863
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 954.9901
Zero-point vibrational energy (Hartree): 0.141549
Internal energy at 0 K (Hartree): -363.852771
Internal energy at 298.15 K (Hartree): -363.844885
Enthalpy at 298.15 K (Hartree): -363.843941
Free energy at 298.15 K (Hartree): -363.885087
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1644.852946178
Atomization energy at 298.15 K (kcal/mol): -1655.013571906
Atomization enthalpy at 298.15 K (kcal/mol): -1664.497115423
Atomization free energy at 298.15 K (kcal/mol): -1531.381121217