Molecule SMILES: OC1CC2CC1C21CN1
Rotational constants A, B, C (GHz): 2.42135, 1.84501, 1.41722
Dipole moment mu (Debye): 3.0786
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 996.9625
Zero-point vibrational energy (Hartree): 0.174021
Internal energy at 0 K (Hartree): -403.10753
Internal energy at 298.15 K (Hartree): -403.100247
Enthalpy at 298.15 K (Hartree): -403.099303
Free energy at 298.15 K (Hartree): -403.138778
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1900.5258406471
Atomization energy at 298.15 K (kcal/mol): -1913.7311400431
Atomization enthalpy at 298.15 K (kcal/mol): -1924.993044066
Atomization free energy at 298.15 K (kcal/mol): -1763.8857558971