Molecule SMILES: COCCN1CC1C
Rotational constants A, B, C (GHz): 5.80345, 0.8227, 0.76749
Dipole moment mu (Debye): 0.7669
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1546.6172
Zero-point vibrational energy (Hartree): 0.186999
Internal energy at 0 K (Hartree): -366.218734
Internal energy at 298.15 K (Hartree): -366.209078
Enthalpy at 298.15 K (Hartree): -366.208134
Free energy at 298.15 K (Hartree): -366.253859
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1873.812782517
Atomization energy at 298.15 K (kcal/mol): -1886.416928291
Atomization enthalpy at 298.15 K (kcal/mol): -1898.272455828
Atomization free energy at 298.15 K (kcal/mol): -1735.361706793