Molecule SMILES: C1C=C2COCC3C2N13
Rotational constants A, B, C (GHz): 3.05999, 1.89791, 1.54213
Dipole moment mu (Debye): 1.1543
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 900.0442
Zero-point vibrational energy (Hartree): 0.150988
Internal energy at 0 K (Hartree): -401.895953
Internal energy at 298.15 K (Hartree): -401.88945
Enthalpy at 298.15 K (Hartree): -401.888506
Free energy at 298.15 K (Hartree): -401.926469
Heat capacity at 298.15 K (cal/mol K): 27.129
Atomization energy at 0 K (kcal/mol): -1768.1019888681
Atomization energy at 298.15 K (kcal/mol): -1780.019639796
Atomization enthalpy at 298.15 K (kcal/mol): -1790.095551809
Atomization free energy at 298.15 K (kcal/mol): -1644.373529302