Molecule SMILES: COC1C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.70841, 1.40159, 1.24049
Dipole moment mu (Debye): 1.5701
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1054.9085
Zero-point vibrational energy (Hartree): 0.147137
Internal energy at 0 K (Hartree): -401.808912
Internal energy at 298.15 K (Hartree): -401.80126
Enthalpy at 298.15 K (Hartree): -401.800315
Free energy at 298.15 K (Hartree): -401.8412
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1713.4829779991
Atomization energy at 298.15 K (kcal/mol): -1724.679621086
Atomization enthalpy at 298.15 K (kcal/mol): -1734.75490559
Atomization free energy at 298.15 K (kcal/mol): -1590.866464381