Molecule SMILES: O=C1C2CC1N2CC#N
Rotational constants A, B, C (GHz): 5.00895, 1.04623, 0.97006
Dipole moment mu (Debye): 0.9301
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1166.4218
Zero-point vibrational energy (Hartree): 0.11194
Internal energy at 0 K (Hartree): -416.737596
Internal energy at 298.15 K (Hartree): -416.729822
Enthalpy at 298.15 K (Hartree): -416.728877
Free energy at 298.15 K (Hartree): -416.770703
Heat capacity at 298.15 K (cal/mol K): 28.672
Atomization energy at 0 K (kcal/mol): -1520.469994725
Atomization energy at 298.15 K (kcal/mol): -1528.923795973
Atomization enthalpy at 298.15 K (kcal/mol): -1537.220092462
Atomization free energy at 298.15 K (kcal/mol): -1418.1157467171