Molecule SMILES: CC1C2C3OC4C1N2C34
Rotational constants A, B, C (GHz): 2.99649, 2.01753, 1.7801
Dipole moment mu (Debye): 0.2309
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 855.9403
Zero-point vibrational energy (Hartree): 0.15002
Internal energy at 0 K (Hartree): -401.853643
Internal energy at 298.15 K (Hartree): -401.847267
Enthalpy at 298.15 K (Hartree): -401.846323
Free energy at 298.15 K (Hartree): -401.884091
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1741.552083078
Atomization energy at 298.15 K (kcal/mol): -1753.549427649
Atomization enthalpy at 298.15 K (kcal/mol): -1763.625339662
Atomization free energy at 298.15 K (kcal/mol): -1617.7809529