Molecule SMILES: COC12CC1NC2C#N
Rotational constants A, B, C (GHz): 2.15379, 1.61227, 1.1182
Dipole moment mu (Debye): 3.9382
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1114.9084
Zero-point vibrational energy (Hartree): 0.135395
Internal energy at 0 K (Hartree): -417.951232
Internal energy at 298.15 K (Hartree): -417.942617
Enthalpy at 298.15 K (Hartree): -417.941673
Free energy at 298.15 K (Hartree): -417.984856
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1654.185887535
Atomization energy at 298.15 K (kcal/mol): -1663.889059202
Atomization enthalpy at 298.15 K (kcal/mol): -1673.37197521
Atomization free energy at 298.15 K (kcal/mol): -1538.785099908