Molecule SMILES: CC1NC11CC(O)C=C1
Rotational constants A, B, C (GHz): 3.09658, 1.15409, 0.98245
Dipole moment mu (Debye): 2.3214
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1269.3178
Zero-point vibrational energy (Hartree): 0.171232
Internal energy at 0 K (Hartree): -403.135959
Internal energy at 298.15 K (Hartree): -403.127119
Enthalpy at 298.15 K (Hartree): -403.126175
Free energy at 298.15 K (Hartree): -403.170092
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -1918.3652940081
Atomization energy at 298.15 K (kcal/mol): -1930.5935618911
Atomization enthalpy at 298.15 K (kcal/mol): -1941.855465914
Atomization free energy at 298.15 K (kcal/mol): -1783.535572723