Molecule SMILES: CCC1(CN2CC12)C=O
Rotational constants A, B, C (GHz): 2.12503, 1.55727, 1.13107
Dipole moment mu (Debye): 3.3073
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1166.8162
Zero-point vibrational energy (Hartree): 0.169743
Internal energy at 0 K (Hartree): -403.107686
Internal energy at 298.15 K (Hartree): -403.098658
Enthalpy at 298.15 K (Hartree): -403.097714
Free energy at 298.15 K (Hartree): -403.141939
Heat capacity at 298.15 K (cal/mol K): 33.508
Atomization energy at 0 K (kcal/mol): -1900.623732051
Atomization energy at 298.15 K (kcal/mol): -1912.7340282421
Atomization enthalpy at 298.15 K (kcal/mol): -1923.995932265
Atomization free energy at 298.15 K (kcal/mol): -1765.869311846