Molecule SMILES: CC1C2OCCC2N1C
Rotational constants A, B, C (GHz): 2.3313, 1.69321, 1.20628
Dipole moment mu (Debye): 1.5062
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1131.7605
Zero-point vibrational energy (Hartree): 0.194988
Internal energy at 0 K (Hartree): -404.338815
Internal energy at 298.15 K (Hartree): -404.330045
Enthalpy at 298.15 K (Hartree): -404.3291
Free energy at 298.15 K (Hartree): -404.371957
Heat capacity at 298.15 K (cal/mol K): 33.716
Atomization energy at 0 K (kcal/mol): -2045.3166397981
Atomization energy at 298.15 K (kcal/mol): -2059.365938799
Atomization enthalpy at 298.15 K (kcal/mol): -2071.813207323
Atomization free energy at 298.15 K (kcal/mol): -1896.494095322