Molecule SMILES: CC1CC1N(C=N)C=O
Rotational constants A, B, C (GHz): 2.54399, 1.23468, 0.9647
Dipole moment mu (Debye): 5.4729
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1269.085
Zero-point vibrational energy (Hartree): 0.158258
Internal energy at 0 K (Hartree): -419.208576
Internal energy at 298.15 K (Hartree): -419.199083
Enthalpy at 298.15 K (Hartree): -419.198139
Free energy at 298.15 K (Hartree): -419.243459
Heat capacity at 298.15 K (cal/mol K): 34.076
Atomization energy at 0 K (kcal/mol): -1815.328943717
Atomization energy at 298.15 K (kcal/mol): -1826.25826797
Atomization enthalpy at 298.15 K (kcal/mol): -1836.9271759881
Atomization free energy at 298.15 K (kcal/mol): -1687.347228149