Molecule SMILES: CC12CN=CN1C2CO
Rotational constants A, B, C (GHz): 2.50769, 1.4499, 1.15998
Dipole moment mu (Debye): 1.4493
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1129.3821
Zero-point vibrational energy (Hartree): 0.159559
Internal energy at 0 K (Hartree): -419.185717
Internal energy at 298.15 K (Hartree): -419.177031
Enthalpy at 298.15 K (Hartree): -419.176087
Free energy at 298.15 K (Hartree): -419.219002
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1800.984715486
Atomization energy at 298.15 K (kcal/mol): -1812.420439502
Atomization enthalpy at 298.15 K (kcal/mol): -1823.08934752
Atomization free energy at 298.15 K (kcal/mol): -1672.000240536