Molecule SMILES: OC(C#N)C12CC1CC2
Rotational constants A, B, C (GHz): 2.86747, 1.29507, 1.05109
Dipole moment mu (Debye): 3.5434
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1168.0182
Zero-point vibrational energy (Hartree): 0.147757
Internal energy at 0 K (Hartree): -401.926244
Internal energy at 298.15 K (Hartree): -401.917687
Enthalpy at 298.15 K (Hartree): -401.916743
Free energy at 298.15 K (Hartree): -401.959717
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1787.109863987
Atomization energy at 298.15 K (kcal/mol): -1797.738611429
Atomization enthalpy at 298.15 K (kcal/mol): -1807.814523442
Atomization free energy at 298.15 K (kcal/mol): -1665.236948534