Molecule SMILES: O=CN1C2CC1C2C#N
Rotational constants A, B, C (GHz): 2.22812, 1.89882, 1.20624
Dipole moment mu (Debye): 6.1581
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1004.3764
Zero-point vibrational energy (Hartree): 0.112822
Internal energy at 0 K (Hartree): -416.761911
Internal energy at 298.15 K (Hartree): -416.754394
Enthalpy at 298.15 K (Hartree): -416.753449
Free energy at 298.15 K (Hartree): -416.794214
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1535.72787606
Atomization energy at 298.15 K (kcal/mol): -1544.3429471211
Atomization enthalpy at 298.15 K (kcal/mol): -1552.63924361
Atomization free energy at 298.15 K (kcal/mol): -1432.8691108161