Molecule SMILES: C1NC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 4.78737, 1.5572, 1.51706
Dipole moment mu (Debye): 1.2872
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 895.2472
Zero-point vibrational energy (Hartree): 0.14306
Internal energy at 0 K (Hartree): -363.760843
Internal energy at 298.15 K (Hartree): -363.754016
Enthalpy at 298.15 K (Hartree): -363.753072
Free energy at 298.15 K (Hartree): -363.792251
Heat capacity at 298.15 K (cal/mol K): 26.511
Atomization energy at 0 K (kcal/mol): -1587.167298826
Atomization energy at 298.15 K (kcal/mol): -1597.992456585
Atomization enthalpy at 298.15 K (kcal/mol): -1607.476000102
Atomization free energy at 298.15 K (kcal/mol): -1473.125695693