Molecule SMILES: CC1C2CC2(C=O)N1C
Rotational constants A, B, C (GHz): 3.13583, 1.25226, 1.05934
Dipole moment mu (Debye): 3.2671
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1200.0564
Zero-point vibrational energy (Hartree): 0.169175
Internal energy at 0 K (Hartree): -403.116681
Internal energy at 298.15 K (Hartree): -403.107512
Enthalpy at 298.15 K (Hartree): -403.106568
Free energy at 298.15 K (Hartree): -403.150188
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1906.2681755061
Atomization energy at 298.15 K (kcal/mol): -1918.2899929281
Atomization enthalpy at 298.15 K (kcal/mol): -1929.551896951
Atomization free energy at 298.15 K (kcal/mol): -1771.0456335871