Molecule SMILES: O=C1NC2CCC1C2
Rotational constants A, B, C (GHz): 3.55549, 2.14103, 1.95024
Dipole moment mu (Debye): 3.8403
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 768.6397
Zero-point vibrational energy (Hartree): 0.146641
Internal energy at 0 K (Hartree): -363.917786
Internal energy at 298.15 K (Hartree): -363.911695
Enthalpy at 298.15 K (Hartree): -363.910751
Free energy at 298.15 K (Hartree): -363.947736
Heat capacity at 298.15 K (cal/mol K): 25.097
Atomization energy at 0 K (kcal/mol): -1685.650443813
Atomization energy at 298.15 K (kcal/mol): -1696.937448196
Atomization enthalpy at 298.15 K (kcal/mol): -1706.420991713
Atomization free energy at 298.15 K (kcal/mol): -1570.693932558