Molecule SMILES: O=CC1(CN1)C#CC#C
Rotational constants A, B, C (GHz): 4.48117, 0.75252, 0.67573
Dipole moment mu (Debye): 1.6984
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1579.1393
Zero-point vibrational energy (Hartree): 0.098495
Internal energy at 0 K (Hartree): -399.473155
Internal energy at 298.15 K (Hartree): -399.464356
Enthalpy at 298.15 K (Hartree): -399.463411
Free energy at 298.15 K (Hartree): -399.507159
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1503.477678514
Atomization energy at 298.15 K (kcal/mol): -1510.4003578021
Atomization enthalpy at 298.15 K (kcal/mol): -1518.103658286
Atomization free energy at 298.15 K (kcal/mol): -1408.6798938841