Molecule SMILES: O=CN1CC1CC#C
Rotational constants A, B, C (GHz): 3.50841, 1.40772, 1.11948
Dipole moment mu (Debye): 3.3631
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1042.0758
Zero-point vibrational energy (Hartree): 0.116993
Internal energy at 0 K (Hartree): -362.617987
Internal energy at 298.15 K (Hartree): -362.609848
Enthalpy at 298.15 K (Hartree): -362.608903
Free energy at 298.15 K (Hartree): -362.651112
Heat capacity at 298.15 K (cal/mol K): 28.881
Atomization energy at 0 K (kcal/mol): -1497.866493036
Atomization energy at 298.15 K (kcal/mol): -1506.091253499
Atomization enthalpy at 298.15 K (kcal/mol): -1514.388177497
Atomization free energy at 298.15 K (kcal/mol): -1398.273284628