Molecule SMILES: CC1C2C3CN2CC1O3
Rotational constants A, B, C (GHz): 3.03979, 1.75881, 1.66598
Dipole moment mu (Debye): 0.8542
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 931.5029
Zero-point vibrational energy (Hartree): 0.174415
Internal energy at 0 K (Hartree): -403.128436
Internal energy at 298.15 K (Hartree): -403.121621
Enthalpy at 298.15 K (Hartree): -403.120677
Free energy at 298.15 K (Hartree): -403.159213
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1913.6445438011
Atomization energy at 298.15 K (kcal/mol): -1927.1435174091
Atomization enthalpy at 298.15 K (kcal/mol): -1938.405421432
Atomization free energy at 298.15 K (kcal/mol): -1776.7089023121