Molecule SMILES: CC1(C)CN1C(=N)C=O
Rotational constants A, B, C (GHz): 3.48679, 1.00501, 0.90991
Dipole moment mu (Debye): 3.4514
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1342.7035
Zero-point vibrational energy (Hartree): 0.156747
Internal energy at 0 K (Hartree): -419.198578
Internal energy at 298.15 K (Hartree): -419.188873
Enthalpy at 298.15 K (Hartree): -419.187929
Free energy at 298.15 K (Hartree): -419.233194
Heat capacity at 298.15 K (cal/mol K): 35.23
Atomization energy at 0 K (kcal/mol): -1809.055108735
Atomization energy at 298.15 K (kcal/mol): -1819.8514010801
Atomization enthalpy at 298.15 K (kcal/mol): -1830.520309098
Atomization free energy at 298.15 K (kcal/mol): -1680.9058482641