Molecule SMILES: CN(C)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.98201, 1.39715, 1.14035
Dipole moment mu (Debye): 3.3667
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1102.3409
Zero-point vibrational energy (Hartree): 0.164818
Internal energy at 0 K (Hartree): -365.079674
Internal energy at 298.15 K (Hartree): -365.070447
Enthalpy at 298.15 K (Hartree): -365.069502
Free energy at 298.15 K (Hartree): -365.114566
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1786.894000891
Atomization energy at 298.15 K (kcal/mol): -1797.990242538
Atomization enthalpy at 298.15 K (kcal/mol): -1808.659150556
Atomization free energy at 298.15 K (kcal/mol): -1661.667677342