Molecule SMILES: N=COCCOC1CC1
Rotational constants A, B, C (GHz): 2.47119, 0.99864, 0.79205
Dipole moment mu (Debye): 3.5271
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1488.5114
Zero-point vibrational energy (Hartree): 0.169445
Internal energy at 0 K (Hartree): -440.251578
Internal energy at 298.15 K (Hartree): -440.241864
Enthalpy at 298.15 K (Hartree): -440.24092
Free energy at 298.15 K (Hartree): -440.288141
Heat capacity at 298.15 K (cal/mol K): 34.322
Atomization energy at 0 K (kcal/mol): -1854.241404316
Atomization energy at 298.15 K (kcal/mol): -1865.920601824
Atomization enthalpy at 298.15 K (kcal/mol): -1877.182505847
Atomization free energy at 298.15 K (kcal/mol): -1720.680506229