Molecule SMILES: COCCC1CN1C
Rotational constants A, B, C (GHz): 4.86687, 0.89057, 0.81475
Dipole moment mu (Debye): 0.6292
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1464.3723
Zero-point vibrational energy (Hartree): 0.187117
Internal energy at 0 K (Hartree): -366.216095
Internal energy at 298.15 K (Hartree): -366.20653
Enthalpy at 298.15 K (Hartree): -366.205586
Free energy at 298.15 K (Hartree): -366.250992
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1872.156786266
Atomization energy at 298.15 K (kcal/mol): -1884.818035359
Atomization enthalpy at 298.15 K (kcal/mol): -1896.673562896
Atomization free energy at 298.15 K (kcal/mol): -1733.56263849