Molecule SMILES: CC1(C)CC1C#N
Rotational constants A, B, C (GHz): 4.82908, 1.87884, 1.68118
Dipole moment mu (Debye): 4.3317
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 798.1374
Zero-point vibrational energy (Hartree): 0.135985
Internal energy at 0 K (Hartree): -288.657055
Internal energy at 298.15 K (Hartree): -288.649459
Enthalpy at 298.15 K (Hartree): -288.648515
Free energy at 298.15 K (Hartree): -288.68824
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1562.563298445
Atomization energy at 298.15 K (kcal/mol): -1572.017349039
Atomization enthalpy at 298.15 K (kcal/mol): -1580.90852406
Atomization free energy at 298.15 K (kcal/mol): -1457.7649028821