Molecule SMILES: O=CC1C2NC1C2C#N
Rotational constants A, B, C (GHz): 2.87262, 1.22745, 0.95078
Dipole moment mu (Debye): 4.6633
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1181.7091
Zero-point vibrational energy (Hartree): 0.113008
Internal energy at 0 K (Hartree): -416.747141
Internal energy at 298.15 K (Hartree): -416.739514
Enthalpy at 298.15 K (Hartree): -416.73857
Free energy at 298.15 K (Hartree): -416.779937
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1526.45956813
Atomization energy at 298.15 K (kcal/mol): -1535.005613201
Atomization enthalpy at 298.15 K (kcal/mol): -1543.302537199
Atomization free energy at 298.15 K (kcal/mol): -1423.9101648231