Molecule SMILES: CC1CN=C2OCC12
Rotational constants A, B, C (GHz): 3.39635, 2.19625, 1.63239
Dipole moment mu (Debye): 3.7318
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 825.8422
Zero-point vibrational energy (Hartree): 0.144019
Internal energy at 0 K (Hartree): -363.840661
Internal energy at 298.15 K (Hartree): -363.833848
Enthalpy at 298.15 K (Hartree): -363.832904
Free energy at 298.15 K (Hartree): -363.871427
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1637.253812188
Atomization energy at 298.15 K (kcal/mol): -1648.087755073
Atomization enthalpy at 298.15 K (kcal/mol): -1657.57129859
Atomization free energy at 298.15 K (kcal/mol): -1522.809348277