Molecule SMILES: CC1C2C3CN2C13C=O
Rotational constants A, B, C (GHz): 2.30929, 1.83184, 1.25049
Dipole moment mu (Debye): 2.4994
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1041.6341
Zero-point vibrational energy (Hartree): 0.146652
Internal energy at 0 K (Hartree): -401.855608
Internal energy at 298.15 K (Hartree): -401.84758
Enthalpy at 298.15 K (Hartree): -401.846636
Free energy at 298.15 K (Hartree): -401.888556
Heat capacity at 298.15 K (cal/mol K): 30.241
Atomization energy at 0 K (kcal/mol): -1742.7851382631
Atomization energy at 298.15 K (kcal/mol): -1753.7458379661
Atomization enthalpy at 298.15 K (kcal/mol): -1763.821749979
Atomization free energy at 298.15 K (kcal/mol): -1620.5827805851