Molecule SMILES: CC12C3NC3C1(C)C2O
Rotational constants A, B, C (GHz): 2.45233, 1.58237, 1.33466
Dipole moment mu (Debye): 0.858
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1065.6016
Zero-point vibrational energy (Hartree): 0.169253
Internal energy at 0 K (Hartree): -403.084585
Internal energy at 298.15 K (Hartree): -403.075115
Enthalpy at 298.15 K (Hartree): -403.074171
Free energy at 298.15 K (Hartree): -403.118971
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1886.127646642
Atomization energy at 298.15 K (kcal/mol): -1897.960583855
Atomization enthalpy at 298.15 K (kcal/mol): -1909.222487878
Atomization free energy at 298.15 K (kcal/mol): -1751.456685134