Molecule SMILES: CC1(CCOC1=NC)C
Rotational constants A, B, C (GHz): 2.2268, 1.47849, 1.11988
Dipole moment mu (Debye): 2.4009
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1226.4092
Zero-point vibrational energy (Hartree): 0.193341
Internal energy at 0 K (Hartree): -404.380224
Internal energy at 298.15 K (Hartree): -404.370152
Enthalpy at 298.15 K (Hartree): -404.369208
Free energy at 298.15 K (Hartree): -404.416306
Heat capacity at 298.15 K (cal/mol K): 36.653
Atomization energy at 0 K (kcal/mol): -2071.301159979
Atomization energy at 298.15 K (kcal/mol): -2084.533442262
Atomization enthalpy at 298.15 K (kcal/mol): -2096.981338295
Atomization free energy at 298.15 K (kcal/mol): -1924.323491963