Molecule SMILES: C1CC(=O)N(C1)C2CC2
Rotational constants A, B, C (GHz): 3.18016, 1.31462, 1.02892
Dipole moment mu (Debye): 3.5826
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1206.8801
Zero-point vibrational energy (Hartree): 0.172982
Internal energy at 0 K (Hartree): -403.180746
Internal energy at 298.15 K (Hartree): -403.172369
Enthalpy at 298.15 K (Hartree): -403.171425
Free energy at 298.15 K (Hartree): -403.214474
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1946.4695395911
Atomization energy at 298.15 K (kcal/mol): -1958.988344141
Atomization enthalpy at 298.15 K (kcal/mol): -1970.250248164
Atomization free energy at 298.15 K (kcal/mol): -1811.3856771611