Molecule SMILES: CN1C2CC3C2C13C=O
Rotational constants A, B, C (GHz): 2.83012, 1.60632, 1.24659
Dipole moment mu (Debye): 2.9289
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1036.6277
Zero-point vibrational energy (Hartree): 0.147056
Internal energy at 0 K (Hartree): -401.88593
Internal energy at 298.15 K (Hartree): -401.878028
Enthalpy at 298.15 K (Hartree): -401.877084
Free energy at 298.15 K (Hartree): -401.918277
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1761.812466161
Atomization energy at 298.15 K (kcal/mol): -1772.852231998
Atomization enthalpy at 298.15 K (kcal/mol): -1782.928144011
Atomization free energy at 298.15 K (kcal/mol): -1639.232975574