Molecule SMILES: CC1CCCNC(=O)C1
Rotational constants A, B, C (GHz): 2.05011, 1.52737, 0.95419
Dipole moment mu (Debye): 3.8244
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1285.5536
Zero-point vibrational energy (Hartree): 0.196461
Internal energy at 0 K (Hartree): -404.406505
Internal energy at 298.15 K (Hartree): -404.39752
Enthalpy at 298.15 K (Hartree): -404.396576
Free energy at 298.15 K (Hartree): -404.440156
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -2087.792724008
Atomization energy at 298.15 K (kcal/mol): -2101.707108574
Atomization enthalpy at 298.15 K (kcal/mol): -2114.155004607
Atomization free energy at 298.15 K (kcal/mol): -1939.2895816131