Molecule SMILES: O=C1NC=CC1CC#C
Rotational constants A, B, C (GHz): 3.44845, 1.21565, 0.93862
Dipole moment mu (Debye): 3.5865
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1199.0937
Zero-point vibrational energy (Hartree): 0.123596
Internal energy at 0 K (Hartree): -400.755758
Internal energy at 298.15 K (Hartree): -400.74725
Enthalpy at 298.15 K (Hartree): -400.746306
Free energy at 298.15 K (Hartree): -400.789481
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1680.470984527
Atomization energy at 298.15 K (kcal/mol): -1689.353374422
Atomization enthalpy at 298.15 K (kcal/mol): -1698.243294425
Atomization free energy at 298.15 K (kcal/mol): -1572.1259080961