Molecule SMILES: CC12CC1C1N=COC21
Rotational constants A, B, C (GHz): 3.43151, 1.58744, 1.38033
Dipole moment mu (Debye): 1.9937
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 979.4898
Zero-point vibrational energy (Hartree): 0.149506
Internal energy at 0 K (Hartree): -401.935206
Internal energy at 298.15 K (Hartree): -401.928025
Enthalpy at 298.15 K (Hartree): -401.927081
Free energy at 298.15 K (Hartree): -401.966534
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1792.733599645
Atomization energy at 298.15 K (kcal/mol): -1804.2257994711
Atomization enthalpy at 298.15 K (kcal/mol): -1814.301711484
Atomization free energy at 298.15 K (kcal/mol): -1669.5146773871