Molecule SMILES: C1C2CC3OC4C1N2C34
Rotational constants A, B, C (GHz): 2.71468, 2.40528, 1.9642
Dipole moment mu (Debye): 0.469
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 802.0832
Zero-point vibrational energy (Hartree): 0.151967
Internal energy at 0 K (Hartree): -401.897453
Internal energy at 298.15 K (Hartree): -401.891784
Enthalpy at 298.15 K (Hartree): -401.89084
Free energy at 298.15 K (Hartree): -401.927111
Heat capacity at 298.15 K (cal/mol K): 24.946
Atomization energy at 0 K (kcal/mol): -1769.0432523681
Atomization energy at 298.15 K (kcal/mol): -1781.484245802
Atomization enthalpy at 298.15 K (kcal/mol): -1791.560157815
Atomization free energy at 298.15 K (kcal/mol): -1644.7763900801