Molecule SMILES: CC1C2C3CN1CC2O3
Rotational constants A, B, C (GHz): 3.05458, 1.73221, 1.64257
Dipole moment mu (Debye): 1.6397
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 933.3729
Zero-point vibrational energy (Hartree): 0.174917
Internal energy at 0 K (Hartree): -403.130691
Internal energy at 298.15 K (Hartree): -403.12401
Enthalpy at 298.15 K (Hartree): -403.123066
Free energy at 298.15 K (Hartree): -403.161333
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1915.0595765961
Atomization energy at 298.15 K (kcal/mol): -1928.6426364101
Atomization enthalpy at 298.15 K (kcal/mol): -1939.904540433
Atomization free energy at 298.15 K (kcal/mol): -1778.0392213921