Molecule SMILES: O=CN1CC1C#CC#C
Rotational constants A, B, C (GHz): 3.47866, 0.80527, 0.69517
Dipole moment mu (Debye): 2.9036
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1544.8301
Zero-point vibrational energy (Hartree): 0.098595
Internal energy at 0 K (Hartree): -399.480716
Internal energy at 298.15 K (Hartree): -399.471941
Enthalpy at 298.15 K (Hartree): -399.470997
Free energy at 298.15 K (Hartree): -399.515055
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1508.222274063
Atomization energy at 298.15 K (kcal/mol): -1515.160013567
Atomization enthalpy at 298.15 K (kcal/mol): -1522.86394156
Atomization free energy at 298.15 K (kcal/mol): -1413.634704948