Molecule SMILES: CN1C2C3CC2C13C=O
Rotational constants A, B, C (GHz): 2.34899, 1.87828, 1.26426
Dipole moment mu (Debye): 2.2275
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1026.1486
Zero-point vibrational energy (Hartree): 0.146547
Internal energy at 0 K (Hartree): -401.852692
Internal energy at 298.15 K (Hartree): -401.844782
Enthalpy at 298.15 K (Hartree): -401.843838
Free energy at 298.15 K (Hartree): -401.885142
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1740.955322019
Atomization energy at 298.15 K (kcal/mol): -1751.9900677841
Atomization enthalpy at 298.15 K (kcal/mol): -1762.065979797
Atomization free energy at 298.15 K (kcal/mol): -1618.440464859