Molecule SMILES: CC12OC(=N)C1CC=C2
Rotational constants A, B, C (GHz): 2.35436, 1.85293, 1.31165
Dipole moment mu (Debye): 2.9131
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1021.1944
Zero-point vibrational energy (Hartree): 0.148545
Internal energy at 0 K (Hartree): -401.971398
Internal energy at 298.15 K (Hartree): -401.963667
Enthalpy at 298.15 K (Hartree): -401.962722
Free energy at 298.15 K (Hartree): -402.003422
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1815.444405373
Atomization energy at 298.15 K (kcal/mol): -1826.591475249
Atomization enthalpy at 298.15 K (kcal/mol): -1836.666759753
Atomization free energy at 298.15 K (kcal/mol): -1692.662229379