Molecule SMILES: CC1C2N=COC(C)C12
Rotational constants A, B, C (GHz): 2.19884, 1.81545, 1.40947
Dipole moment mu (Debye): 2.1871
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1035.8279
Zero-point vibrational energy (Hartree): 0.172024
Internal energy at 0 K (Hartree): -403.154681
Internal energy at 298.15 K (Hartree): -403.146226
Enthalpy at 298.15 K (Hartree): -403.145282
Free energy at 298.15 K (Hartree): -403.187453
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1930.113517506
Atomization energy at 298.15 K (kcal/mol): -1942.5833763541
Atomization enthalpy at 298.15 K (kcal/mol): -1953.845280377
Atomization free energy at 298.15 K (kcal/mol): -1794.429756472