Molecule SMILES: CCC12NC1CC2O
Rotational constants A, B, C (GHz): 3.09026, 1.82644, 1.43902
Dipole moment mu (Debye): 2.6208
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 950.6943
Zero-point vibrational energy (Hartree): 0.165805
Internal energy at 0 K (Hartree): -365.024247
Internal energy at 298.15 K (Hartree): -365.016157
Enthalpy at 298.15 K (Hartree): -365.015212
Free energy at 298.15 K (Hartree): -365.056631
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1752.113059548
Atomization energy at 298.15 K (kcal/mol): -1763.9227789281
Atomization enthalpy at 298.15 K (kcal/mol): -1774.591686946
Atomization free energy at 298.15 K (kcal/mol): -1625.312943427