Molecule SMILES: O=C1CC2NC12CC#N
Rotational constants A, B, C (GHz): 3.50439, 1.19212, 0.9857
Dipole moment mu (Debye): 1.2823
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1152.3427
Zero-point vibrational energy (Hartree): 0.112223
Internal energy at 0 K (Hartree): -416.790666
Internal energy at 298.15 K (Hartree): -416.782617
Enthalpy at 298.15 K (Hartree): -416.781673
Free energy at 298.15 K (Hartree): -416.824032
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1553.771897355
Atomization energy at 298.15 K (kcal/mol): -1562.0531336281
Atomization enthalpy at 298.15 K (kcal/mol): -1570.350057626
Atomization free energy at 298.15 K (kcal/mol): -1451.580174178