Molecule SMILES: CN=COC1CC1(C)C
Rotational constants A, B, C (GHz): 4.61777, 0.70129, 0.66982
Dipole moment mu (Debye): 2.717
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1801.2891
Zero-point vibrational energy (Hartree): 0.190847
Internal energy at 0 K (Hartree): -404.336691
Internal energy at 298.15 K (Hartree): -404.325993
Enthalpy at 298.15 K (Hartree): -404.325049
Free energy at 298.15 K (Hartree): -404.372921
Heat capacity at 298.15 K (cal/mol K): 38.421
Atomization energy at 0 K (kcal/mol): -2043.983810682
Atomization energy at 298.15 K (kcal/mol): -2056.823272331
Atomization enthalpy at 298.15 K (kcal/mol): -2069.271168364
Atomization free energy at 298.15 K (kcal/mol): -1897.099013998