Molecule SMILES: O=CC1CC2NC12C#C
Rotational constants A, B, C (GHz): 2.37352, 1.38406, 1.02683
Dipole moment mu (Debye): 3.8457
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1164.5509
Zero-point vibrational energy (Hartree): 0.122676
Internal energy at 0 K (Hartree): -400.674587
Internal energy at 298.15 K (Hartree): -400.666215
Enthalpy at 298.15 K (Hartree): -400.665271
Free energy at 298.15 K (Hartree): -400.708044
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1629.535451488
Atomization energy at 298.15 K (kcal/mol): -1638.5031826071
Atomization enthalpy at 298.15 K (kcal/mol): -1647.39310261
Atomization free energy at 298.15 K (kcal/mol): -1521.0234576631