Molecule SMILES: CC1(CC1)N(C)C(=O)N
Rotational constants A, B, C (GHz): 2.5253, 1.3222, 1.13346
Dipole moment mu (Debye): 3.5297
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1202.111
Zero-point vibrational energy (Hartree): 0.181451
Internal energy at 0 K (Hartree): -420.432092
Internal energy at 298.15 K (Hartree): -420.421993
Enthalpy at 298.15 K (Hartree): -420.421049
Free energy at 298.15 K (Hartree): -420.466845
Heat capacity at 298.15 K (cal/mol K): 37.805
Atomization energy at 0 K (kcal/mol): -1955.244625447
Atomization energy at 298.15 K (kcal/mol): -1967.570784734
Atomization enthalpy at 298.15 K (kcal/mol): -1979.425684762
Atomization free energy at 298.15 K (kcal/mol): -1813.810371937