Molecule SMILES: O=CNC1CC1C#C
Rotational constants A, B, C (GHz): 4.46061, 1.24803, 1.03847
Dipole moment mu (Debye): 3.2355
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1088.415
Zero-point vibrational energy (Hartree): 0.117552
Internal energy at 0 K (Hartree): -362.63832
Internal energy at 298.15 K (Hartree): -362.630156
Enthalpy at 298.15 K (Hartree): -362.629212
Free energy at 298.15 K (Hartree): -362.671921
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1510.625633533
Atomization energy at 298.15 K (kcal/mol): -1518.834706271
Atomization enthalpy at 298.15 K (kcal/mol): -1527.132257778
Atomization free energy at 298.15 K (kcal/mol): -1411.331119409