Molecule SMILES: OC1COCC2CN2C1
Rotational constants A, B, C (GHz): 2.58146, 1.50211, 1.03796
Dipole moment mu (Debye): 0.9898
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1159.9545
Zero-point vibrational energy (Hartree): 0.172614
Internal energy at 0 K (Hartree): -440.244222
Internal energy at 298.15 K (Hartree): -440.236133
Enthalpy at 298.15 K (Hartree): -440.235188
Free energy at 298.15 K (Hartree): -440.276476
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1849.6254481121
Atomization energy at 298.15 K (kcal/mol): -1862.324347745
Atomization enthalpy at 298.15 K (kcal/mol): -1873.585624259
Atomization free energy at 298.15 K (kcal/mol): -1713.360613744