Molecule SMILES: O=C1NC=CCC1C#C
Rotational constants A, B, C (GHz): 2.03131, 1.82063, 1.27596
Dipole moment mu (Debye): 3.0961
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1033.0203
Zero-point vibrational energy (Hartree): 0.125006
Internal energy at 0 K (Hartree): -400.760454
Internal energy at 298.15 K (Hartree): -400.752379
Enthalpy at 298.15 K (Hartree): -400.751435
Free energy at 298.15 K (Hartree): -400.793139
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1683.417766791
Atomization energy at 298.15 K (kcal/mol): -1692.571868083
Atomization enthalpy at 298.15 K (kcal/mol): -1701.461788086
Atomization free energy at 298.15 K (kcal/mol): -1574.421336018