Molecule SMILES: O=C1C2NC1C2CC#N
Rotational constants A, B, C (GHz): 3.28245, 1.10934, 0.98456
Dipole moment mu (Debye): 3.4981
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1184.1407
Zero-point vibrational energy (Hartree): 0.112869
Internal energy at 0 K (Hartree): -416.754775
Internal energy at 298.15 K (Hartree): -416.747089
Enthalpy at 298.15 K (Hartree): -416.746144
Free energy at 298.15 K (Hartree): -416.787824
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1531.249971836
Atomization energy at 298.15 K (kcal/mol): -1539.7589938761
Atomization enthalpy at 298.15 K (kcal/mol): -1548.055290365
Atomization free energy at 298.15 K (kcal/mol): -1428.859328306