Molecule SMILES: CC1CC(=N)OCO1
Rotational constants A, B, C (GHz): 3.68625, 1.75352, 1.25508
Dipole moment mu (Debye): 2.2109
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 960.6181
Zero-point vibrational energy (Hartree): 0.143364
Internal energy at 0 K (Hartree): -401.019411
Internal energy at 298.15 K (Hartree): -401.011933
Enthalpy at 298.15 K (Hartree): -401.010989
Free energy at 298.15 K (Hartree): -401.051212
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1612.745193175
Atomization energy at 298.15 K (kcal/mol): -1623.161215066
Atomization enthalpy at 298.15 K (kcal/mol): -1632.644758583
Atomization free energy at 298.15 K (kcal/mol): -1498.6941774071