Molecule SMILES: CN1C2COC2C1C=O
Rotational constants A, B, C (GHz): 2.26035, 1.58731, 1.06371
Dipole moment mu (Debye): 4.09
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1144.0322
Zero-point vibrational energy (Hartree): 0.146137
Internal energy at 0 K (Hartree): -439.031931
Internal energy at 298.15 K (Hartree): -439.023397
Enthalpy at 298.15 K (Hartree): -439.022453
Free energy at 298.15 K (Hartree): -439.065773
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1716.753554907
Atomization energy at 298.15 K (kcal/mol): -1727.396107547
Atomization enthalpy at 298.15 K (kcal/mol): -1737.47201956
Atomization free energy at 298.15 K (kcal/mol): -1594.856166603