Molecule SMILES: COC=NC(C)C1CN1
Rotational constants A, B, C (GHz): 3.12614, 0.77172, 0.65953
Dipole moment mu (Debye): 4.0804
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1749.0225
Zero-point vibrational energy (Hartree): 0.180604
Internal energy at 0 K (Hartree): -420.371032
Internal energy at 298.15 K (Hartree): -420.360557
Enthalpy at 298.15 K (Hartree): -420.359613
Free energy at 298.15 K (Hartree): -420.407931
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -1916.9289259071
Atomization energy at 298.15 K (kcal/mol): -1929.01914181
Atomization enthalpy at 298.15 K (kcal/mol): -1940.874041838
Atomization free energy at 298.15 K (kcal/mol): -1776.841306711