Molecule SMILES: CCC1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.53481, 1.77972, 1.33494
Dipole moment mu (Debye): 3.4151
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1014.1559
Zero-point vibrational energy (Hartree): 0.16459
Internal energy at 0 K (Hartree): -365.081096
Internal energy at 298.15 K (Hartree): -365.072207
Enthalpy at 298.15 K (Hartree): -365.071263
Free energy at 298.15 K (Hartree): -365.114769
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -1787.7863186891
Atomization energy at 298.15 K (kcal/mol): -1799.094658378
Atomization enthalpy at 298.15 K (kcal/mol): -1809.764193905
Atomization free energy at 298.15 K (kcal/mol): -1661.7950616691