Molecule SMILES: CN1CC2(C)CC12C=O
Rotational constants A, B, C (GHz): 2.21208, 1.62738, 1.14246
Dipole moment mu (Debye): 2.9592
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1148.7905
Zero-point vibrational energy (Hartree): 0.168929
Internal energy at 0 K (Hartree): -403.121717
Internal energy at 298.15 K (Hartree): -403.112454
Enthalpy at 298.15 K (Hartree): -403.11151
Free energy at 298.15 K (Hartree): -403.1553
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1909.42831083
Atomization energy at 298.15 K (kcal/mol): -1921.3911424061
Atomization enthalpy at 298.15 K (kcal/mol): -1932.653046429
Atomization free energy at 298.15 K (kcal/mol): -1774.253459595