Molecule SMILES: O=C1CNC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.45061, 1.03836, 0.89432
Dipole moment mu (Debye): 2.8296
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1251.0544
Zero-point vibrational energy (Hartree): 0.124452
Internal energy at 0 K (Hartree): -400.726492
Internal energy at 298.15 K (Hartree): -400.718386
Enthalpy at 298.15 K (Hartree): -400.717442
Free energy at 298.15 K (Hartree): -400.759457
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1662.106306133
Atomization energy at 298.15 K (kcal/mol): -1671.240954646
Atomization enthalpy at 298.15 K (kcal/mol): -1680.130874649
Atomization free energy at 298.15 K (kcal/mol): -1553.28557788