Molecule SMILES: CC12C3CC3N1CC2O
Rotational constants A, B, C (GHz): 2.15394, 1.89711, 1.57304
Dipole moment mu (Debye): 1.3596
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 989.4621
Zero-point vibrational energy (Hartree): 0.170962
Internal energy at 0 K (Hartree): -403.074333
Internal energy at 298.15 K (Hartree): -403.066236
Enthalpy at 298.15 K (Hartree): -403.065292
Free energy at 298.15 K (Hartree): -403.106206
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1879.6944243741
Atomization energy at 298.15 K (kcal/mol): -1892.3889314441
Atomization enthalpy at 298.15 K (kcal/mol): -1903.650835467
Atomization free energy at 298.15 K (kcal/mol): -1743.4465327491