Molecule SMILES: CC1CNC2=COC=C12
Rotational constants A, B, C (GHz): 2.99287, 1.56781, 1.075
Dipole moment mu (Debye): 1.9359
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1106.0506
Zero-point vibrational energy (Hartree): 0.150638
Internal energy at 0 K (Hartree): -401.970092
Internal energy at 298.15 K (Hartree): -401.962617
Enthalpy at 298.15 K (Hartree): -401.961673
Free energy at 298.15 K (Hartree): -402.001885
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1814.6248786191
Atomization energy at 298.15 K (kcal/mol): -1825.9325907991
Atomization enthalpy at 298.15 K (kcal/mol): -1836.008502812
Atomization free energy at 298.15 K (kcal/mol): -1691.6977480461