Molecule SMILES: COCC12CC1C1CN21
Rotational constants A, B, C (GHz): 3.19183, 1.25124, 1.07382
Dipole moment mu (Debye): 1.5557
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1192.4944
Zero-point vibrational energy (Hartree): 0.17021
Internal energy at 0 K (Hartree): -403.04262
Internal energy at 298.15 K (Hartree): -403.033992
Enthalpy at 298.15 K (Hartree): -403.033048
Free energy at 298.15 K (Hartree): -403.076592
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1859.7942314571
Atomization energy at 298.15 K (kcal/mol): -1872.1555312481
Atomization enthalpy at 298.15 K (kcal/mol): -1883.417435271
Atomization free energy at 298.15 K (kcal/mol): -1724.8634812231