Molecule SMILES: CC1(CC1)NC=O
Rotational constants A, B, C (GHz): 4.49659, 2.01322, 1.86985
Dipole moment mu (Debye): 3.474
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 756.9702
Zero-point vibrational energy (Hartree): 0.136133
Internal energy at 0 K (Hartree): -325.792606
Internal energy at 298.15 K (Hartree): -325.785067
Enthalpy at 298.15 K (Hartree): -325.784123
Free energy at 298.15 K (Hartree): -325.824229
Heat capacity at 298.15 K (cal/mol K): 27.494
Atomization energy at 0 K (kcal/mol): -1510.946918141
Atomization energy at 298.15 K (kcal/mol): -1520.4361092391
Atomization enthalpy at 298.15 K (kcal/mol): -1529.32728426
Atomization free energy at 298.15 K (kcal/mol): -1406.1673478481