Molecule SMILES: CCC1(CCC1)NC=O
Rotational constants A, B, C (GHz): 2.03207, 1.43719, 1.07909
Dipole moment mu (Debye): 3.4617
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1247.6426
Zero-point vibrational energy (Hartree): 0.193697
Internal energy at 0 K (Hartree): -404.37249
Internal energy at 298.15 K (Hartree): -404.362672
Enthalpy at 298.15 K (Hartree): -404.361728
Free energy at 298.15 K (Hartree): -404.407238
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -2066.4480053731
Atomization energy at 298.15 K (kcal/mol): -2079.8396749421
Atomization enthalpy at 298.15 K (kcal/mol): -2092.287570975
Atomization free energy at 298.15 K (kcal/mol): -1918.6332403511