Molecule SMILES: O=C1C2NC2CC1C#C
Rotational constants A, B, C (GHz): 2.32687, 1.6606, 1.29199
Dipole moment mu (Debye): 3.6726
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1022.5597
Zero-point vibrational energy (Hartree): 0.124388
Internal energy at 0 K (Hartree): -400.710442
Internal energy at 298.15 K (Hartree): -400.702593
Enthalpy at 298.15 K (Hartree): -400.701649
Free energy at 298.15 K (Hartree): -400.74304
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1652.034786683
Atomization energy at 298.15 K (kcal/mol): -1661.330705009
Atomization enthalpy at 298.15 K (kcal/mol): -1670.220625012
Atomization free energy at 298.15 K (kcal/mol): -1542.983762627