Molecule SMILES: CCC12C(C)N1CC2=O
Rotational constants A, B, C (GHz): 2.09189, 1.52905, 1.19873
Dipole moment mu (Debye): 2.2397
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1168.1773
Zero-point vibrational energy (Hartree): 0.169486
Internal energy at 0 K (Hartree): -403.132391
Internal energy at 298.15 K (Hartree): -403.123067
Enthalpy at 298.15 K (Hartree): -403.122123
Free energy at 298.15 K (Hartree): -403.166651
Heat capacity at 298.15 K (cal/mol K): 34.534
Atomization energy at 0 K (kcal/mol): -1916.126341896
Atomization energy at 298.15 K (kcal/mol): -1928.0508954231
Atomization enthalpy at 298.15 K (kcal/mol): -1939.312799446
Atomization free energy at 298.15 K (kcal/mol): -1781.3763142541