Molecule SMILES: CC1(CN1)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.05273, 1.56064, 1.32227
Dipole moment mu (Debye): 2.6465
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1135.6001
Zero-point vibrational energy (Hartree): 0.193269
Internal energy at 0 K (Hartree): -404.310754
Internal energy at 298.15 K (Hartree): -404.301211
Enthalpy at 298.15 K (Hartree): -404.300267
Free energy at 298.15 K (Hartree): -404.344475
Heat capacity at 298.15 K (cal/mol K): 37.42
Atomization energy at 0 K (kcal/mol): -2027.708109749
Atomization energy at 298.15 K (kcal/mol): -2041.2723442931
Atomization enthalpy at 298.15 K (kcal/mol): -2053.720240326
Atomization free energy at 298.15 K (kcal/mol): -1879.248892984