Molecule SMILES: CCC1CC(=O)N1C
Rotational constants A, B, C (GHz): 3.59649, 1.46885, 1.12343
Dipole moment mu (Debye): 3.8258
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1092.546
Zero-point vibrational energy (Hartree): 0.164807
Internal energy at 0 K (Hartree): -365.096011
Internal energy at 298.15 K (Hartree): -365.087094
Enthalpy at 298.15 K (Hartree): -365.08615
Free energy at 298.15 K (Hartree): -365.129707
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1797.145615424
Atomization energy at 298.15 K (kcal/mol): -1808.436384861
Atomization enthalpy at 298.15 K (kcal/mol): -1819.105920388
Atomization free energy at 298.15 K (kcal/mol): -1671.1687911111