Molecule SMILES: CC1C2NC2C2OC12
Rotational constants A, B, C (GHz): 3.04946, 2.6039, 1.83239
Dipole moment mu (Debye): 3.0961
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 775.523
Zero-point vibrational energy (Hartree): 0.143735
Internal energy at 0 K (Hartree): -363.818946
Internal energy at 298.15 K (Hartree): -363.812337
Enthalpy at 298.15 K (Hartree): -363.811393
Free energy at 298.15 K (Hartree): -363.849394
Heat capacity at 298.15 K (cal/mol K): 26.4
Atomization energy at 0 K (kcal/mol): -1623.627454253
Atomization energy at 298.15 K (kcal/mol): -1634.5894089741
Atomization enthalpy at 298.15 K (kcal/mol): -1644.072952491
Atomization free energy at 298.15 K (kcal/mol): -1508.98344248