Molecule SMILES: OC1CC2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.30453, 1.82098, 1.59007
Dipole moment mu (Debye): 1.5923
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 887.7639
Zero-point vibrational energy (Hartree): 0.150488
Internal energy at 0 K (Hartree): -401.879159
Internal energy at 298.15 K (Hartree): -401.872563
Enthalpy at 298.15 K (Hartree): -401.871619
Free energy at 298.15 K (Hartree): -401.910017
Heat capacity at 298.15 K (cal/mol K): 27.448
Atomization energy at 0 K (kcal/mol): -1757.5636027221
Atomization energy at 298.15 K (kcal/mol): -1769.4228953131
Atomization enthalpy at 298.15 K (kcal/mol): -1779.498807326
Atomization free energy at 298.15 K (kcal/mol): -1634.049751234