Molecule SMILES: CC1(CO)N=CN2CC12
Rotational constants A, B, C (GHz): 3.14506, 1.36494, 1.23601
Dipole moment mu (Debye): 2.3813
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1080.1396
Zero-point vibrational energy (Hartree): 0.160089
Internal energy at 0 K (Hartree): -419.187013
Internal energy at 298.15 K (Hartree): -419.178731
Enthalpy at 298.15 K (Hartree): -419.177786
Free energy at 298.15 K (Hartree): -419.219484
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1801.79796715
Atomization energy at 298.15 K (kcal/mol): -1813.487204802
Atomization enthalpy at 298.15 K (kcal/mol): -1824.1554853111
Atomization free energy at 298.15 K (kcal/mol): -1672.3026998741