Molecule SMILES: OCCC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.48283, 0.90953, 0.89029
Dipole moment mu (Debye): 2.0841
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1370.9075
Zero-point vibrational energy (Hartree): 0.171539
Internal energy at 0 K (Hartree): -403.061429
Internal energy at 298.15 K (Hartree): -403.053073
Enthalpy at 298.15 K (Hartree): -403.052128
Free energy at 298.15 K (Hartree): -403.094945
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1871.597048238
Atomization energy at 298.15 K (kcal/mol): -1884.1290304771
Atomization enthalpy at 298.15 K (kcal/mol): -1895.390306991
Atomization free energy at 298.15 K (kcal/mol): -1736.3801539