Molecule SMILES: CC1CN=C2OCC12O
Rotational constants A, B, C (GHz): 2.28362, 1.69876, 1.55323
Dipole moment mu (Debye): 2.6556
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 982.8594
Zero-point vibrational energy (Hartree): 0.147765
Internal energy at 0 K (Hartree): -439.053426
Internal energy at 298.15 K (Hartree): -439.045318
Enthalpy at 298.15 K (Hartree): -439.044374
Free energy at 298.15 K (Hartree): -439.085642
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1730.241860862
Atomization energy at 298.15 K (kcal/mol): -1741.151732336
Atomization enthalpy at 298.15 K (kcal/mol): -1751.227644349
Atomization free energy at 298.15 K (kcal/mol): -1607.324142924