Molecule SMILES: CCOC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.37681, 1.00647, 0.96722
Dipole moment mu (Debye): 1.6804
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1313.6791
Zero-point vibrational energy (Hartree): 0.171508
Internal energy at 0 K (Hartree): -403.083794
Internal energy at 298.15 K (Hartree): -403.075556
Enthalpy at 298.15 K (Hartree): -403.074612
Free energy at 298.15 K (Hartree): -403.117419
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1885.6312870231
Atomization energy at 298.15 K (kcal/mol): -1898.237315324
Atomization enthalpy at 298.15 K (kcal/mol): -1909.499219347
Atomization free energy at 298.15 K (kcal/mol): -1750.482791166