Molecule SMILES: ON=C1CNC1C#C
Rotational constants A, B, C (GHz): 3.44644, 1.51992, 1.1188
Dipole moment mu (Debye): 1.3861
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1015.9481
Zero-point vibrational energy (Hartree): 0.10555
Internal energy at 0 K (Hartree): -378.605528
Internal energy at 298.15 K (Hartree): -378.597633
Enthalpy at 298.15 K (Hartree): -378.596689
Free energy at 298.15 K (Hartree): -378.637936
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1341.444187061
Atomization energy at 298.15 K (kcal/mol): -1348.932879467
Atomization enthalpy at 298.15 K (kcal/mol): -1356.637434969
Atomization free energy at 298.15 K (kcal/mol): -1247.778428667