Molecule SMILES: CC12C3C4N1C2C34CO
Rotational constants A, B, C (GHz): 4.43513, 1.12108, 1.11409
Dipole moment mu (Debye): 3.1892
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1167.7001
Zero-point vibrational energy (Hartree): 0.146055
Internal energy at 0 K (Hartree): -401.822443
Internal energy at 298.15 K (Hartree): -401.814132
Enthalpy at 298.15 K (Hartree): -401.813188
Free energy at 298.15 K (Hartree): -401.8553
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1721.9738022781
Atomization energy at 298.15 K (kcal/mol): -1732.756916934
Atomization enthalpy at 298.15 K (kcal/mol): -1742.832828947
Atomization free energy at 298.15 K (kcal/mol): -1599.714341281