Molecule SMILES: CC1CC2OC(=N)C=C12
Rotational constants A, B, C (GHz): 3.8192, 1.22849, 1.02209
Dipole moment mu (Debye): 3.9769
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1184.0763
Zero-point vibrational energy (Hartree): 0.148829
Internal energy at 0 K (Hartree): -401.947181
Internal energy at 298.15 K (Hartree): -401.939496
Enthalpy at 298.15 K (Hartree): -401.938552
Free energy at 298.15 K (Hartree): -401.979297
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1800.2480199201
Atomization energy at 298.15 K (kcal/mol): -1811.4239552101
Atomization enthalpy at 298.15 K (kcal/mol): -1821.499867223
Atomization free energy at 298.15 K (kcal/mol): -1677.523574754