Molecule SMILES: CC1COCC11CN1C
Rotational constants A, B, C (GHz): 2.467, 1.37024, 1.20895
Dipole moment mu (Debye): 2.0186
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1178.9331
Zero-point vibrational energy (Hartree): 0.194254
Internal energy at 0 K (Hartree): -404.321531
Internal energy at 298.15 K (Hartree): -404.312402
Enthalpy at 298.15 K (Hartree): -404.311458
Free energy at 298.15 K (Hartree): -404.355488
Heat capacity at 298.15 K (cal/mol K): 34.789
Atomization energy at 0 K (kcal/mol): -2034.4707742421
Atomization energy at 298.15 K (kcal/mol): -2048.2947975121
Atomization enthalpy at 298.15 K (kcal/mol): -2060.742693545
Atomization free energy at 298.15 K (kcal/mol): -1886.159649601