Molecule SMILES: CCC12CC(C1)NC2=O
Rotational constants A, B, C (GHz): 2.52608, 1.62703, 1.25563
Dipole moment mu (Debye): 3.4386
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1080.9856
Zero-point vibrational energy (Hartree): 0.172473
Internal energy at 0 K (Hartree): -403.16999
Internal energy at 298.15 K (Hartree): -403.161819
Enthalpy at 298.15 K (Hartree): -403.160874
Free energy at 298.15 K (Hartree): -403.202557
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1939.7200527871
Atomization energy at 298.15 K (kcal/mol): -1952.3681241911
Atomization enthalpy at 298.15 K (kcal/mol): -1963.629400705
Atomization free energy at 298.15 K (kcal/mol): -1803.9076524081