Molecule SMILES: CC1C2CC1N(C2)C=O
Rotational constants A, B, C (GHz): 3.9512, 1.0913, 1.04046
Dipole moment mu (Debye): 4.5371
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1231.9149
Zero-point vibrational energy (Hartree): 0.172684
Internal energy at 0 K (Hartree): -403.158905
Internal energy at 298.15 K (Hartree): -403.150775
Enthalpy at 298.15 K (Hartree): -403.14983
Free energy at 298.15 K (Hartree): -403.192479
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1932.764115522
Atomization energy at 298.15 K (kcal/mol): -1945.4379147951
Atomization enthalpy at 298.15 K (kcal/mol): -1956.699191309
Atomization free energy at 298.15 K (kcal/mol): -1797.5836167061