Molecule SMILES: O=C1C2C3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.73876, 1.7434, 1.29454
Dipole moment mu (Debye): 5.8608
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 950.7122
Zero-point vibrational energy (Hartree): 0.101636
Internal energy at 0 K (Hartree): -399.52915
Internal energy at 298.15 K (Hartree): -399.522243
Enthalpy at 298.15 K (Hartree): -399.521299
Free energy at 298.15 K (Hartree): -399.560563
Heat capacity at 298.15 K (cal/mol K): 26.614
Atomization energy at 0 K (kcal/mol): -1538.6150449691
Atomization energy at 298.15 K (kcal/mol): -1546.724971285
Atomization enthalpy at 298.15 K (kcal/mol): -1554.428899278
Atomization free energy at 298.15 K (kcal/mol): -1442.1913845201