Molecule SMILES: CN=C1OCC1(C)C=O
Rotational constants A, B, C (GHz): 2.51773, 1.15952, 1.14752
Dipole moment mu (Debye): 2.2012
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1219.7138
Zero-point vibrational energy (Hartree): 0.145001
Internal energy at 0 K (Hartree): -439.089966
Internal energy at 298.15 K (Hartree): -439.080184
Enthalpy at 298.15 K (Hartree): -439.07924
Free energy at 298.15 K (Hartree): -439.125301
Heat capacity at 298.15 K (cal/mol K): 33.71
Atomization energy at 0 K (kcal/mol): -1753.171039722
Atomization energy at 298.15 K (kcal/mol): -1763.03046113
Atomization enthalpy at 298.15 K (kcal/mol): -1773.106373143
Atomization free energy at 298.15 K (kcal/mol): -1632.210522355