Molecule SMILES: O=CN1C=CCC1C#C
Rotational constants A, B, C (GHz): 2.14477, 1.63502, 0.98136
Dipole moment mu (Debye): 3.7408
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1161.8959
Zero-point vibrational energy (Hartree): 0.123938
Internal energy at 0 K (Hartree): -400.744306
Internal energy at 298.15 K (Hartree): -400.735935
Enthalpy at 298.15 K (Hartree): -400.734991
Free energy at 298.15 K (Hartree): -400.778058
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1673.284751459
Atomization energy at 298.15 K (kcal/mol): -1682.253110087
Atomization enthalpy at 298.15 K (kcal/mol): -1691.14303009
Atomization free energy at 298.15 K (kcal/mol): -1564.957872789