Molecule SMILES: CC1(C)CC11NCC1=O
Rotational constants A, B, C (GHz): 2.47859, 1.47736, 1.13781
Dipole moment mu (Debye): 2.3387
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1157.1506
Zero-point vibrational energy (Hartree): 0.169177
Internal energy at 0 K (Hartree): -403.13789
Internal energy at 298.15 K (Hartree): -403.128563
Enthalpy at 298.15 K (Hartree): -403.127618
Free energy at 298.15 K (Hartree): -403.171643
Heat capacity at 298.15 K (cal/mol K): 35.198
Atomization energy at 0 K (kcal/mol): -1919.5770138871
Atomization energy at 298.15 K (kcal/mol): -1931.499684887
Atomization enthalpy at 298.15 K (kcal/mol): -1942.760961401
Atomization free energy at 298.15 K (kcal/mol): -1784.5088391821