Molecule SMILES: CN(C1CC1)C(=O)N
Rotational constants A, B, C (GHz): 3.91089, 1.44665, 1.1627
Dipole moment mu (Debye): 3.6437
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1053.8448
Zero-point vibrational energy (Hartree): 0.154095
Internal energy at 0 K (Hartree): -381.136185
Internal energy at 298.15 K (Hartree): -381.127536
Enthalpy at 298.15 K (Hartree): -381.126591
Free energy at 298.15 K (Hartree): -381.169627
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1673.7509906461
Atomization energy at 298.15 K (kcal/mol): -1684.3207522421
Atomization enthalpy at 298.15 K (kcal/mol): -1694.396664255
Atomization free energy at 298.15 K (kcal/mol): -1553.992153014