Molecule SMILES: CC1C2C3N1C2C3(C)O
Rotational constants A, B, C (GHz): 4.06423, 1.21882, 1.12035
Dipole moment mu (Debye): 2.1968
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1168.582
Zero-point vibrational energy (Hartree): 0.170009
Internal energy at 0 K (Hartree): -403.057817
Internal energy at 298.15 K (Hartree): -403.049539
Enthalpy at 298.15 K (Hartree): -403.048595
Free energy at 298.15 K (Hartree): -403.090003
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1869.33048573
Atomization energy at 298.15 K (kcal/mol): -1881.911413671
Atomization enthalpy at 298.15 K (kcal/mol): -1893.173317694
Atomization free energy at 298.15 K (kcal/mol): -1733.2790044221