Molecule SMILES: CC1CC(C)C1(O)C#N
Rotational constants A, B, C (GHz): 1.79394, 1.65475, 1.13781
Dipole moment mu (Debye): 3.4379
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1192.7377
Zero-point vibrational energy (Hartree): 0.169236
Internal energy at 0 K (Hartree): -403.161344
Internal energy at 298.15 K (Hartree): -403.151543
Enthalpy at 298.15 K (Hartree): -403.150599
Free energy at 298.15 K (Hartree): -403.195539
Heat capacity at 298.15 K (cal/mol K): 36.55
Atomization energy at 0 K (kcal/mol): -1934.2946099731
Atomization energy at 298.15 K (kcal/mol): -1945.9198417071
Atomization enthalpy at 298.15 K (kcal/mol): -1957.18174573
Atomization free energy at 298.15 K (kcal/mol): -1799.5037942461