Molecule SMILES: CC1C2CN1C2C1CO1
Rotational constants A, B, C (GHz): 3.18875, 1.28662, 1.09703
Dipole moment mu (Debye): 1.639
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1178.5891
Zero-point vibrational energy (Hartree): 0.171558
Internal energy at 0 K (Hartree): -403.036284
Internal energy at 298.15 K (Hartree): -403.02816
Enthalpy at 298.15 K (Hartree): -403.027216
Free energy at 298.15 K (Hartree): -403.069235
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1855.8183344331
Atomization energy at 298.15 K (kcal/mol): -1868.4958987601
Atomization enthalpy at 298.15 K (kcal/mol): -1879.757802783
Atomization free energy at 298.15 K (kcal/mol): -1720.24689751