Molecule SMILES: C1CC12COCOC=N2
Rotational constants A, B, C (GHz): 3.10521, 1.47359, 1.13491
Dipole moment mu (Debye): 1.4041
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1086.9017
Zero-point vibrational energy (Hartree): 0.149435
Internal energy at 0 K (Hartree): -439.070221
Internal energy at 298.15 K (Hartree): -439.062626
Enthalpy at 298.15 K (Hartree): -439.061682
Free energy at 298.15 K (Hartree): -439.102457
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1740.7808745171
Atomization energy at 298.15 K (kcal/mol): -1752.0126581081
Atomization enthalpy at 298.15 K (kcal/mol): -1762.0885701211
Atomization free energy at 298.15 K (kcal/mol): -1617.875706759