Molecule SMILES: CCN(C1CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.1554, 1.37569, 0.95692
Dipole moment mu (Debye): 3.6376
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1299.5328
Zero-point vibrational energy (Hartree): 0.182392
Internal energy at 0 K (Hartree): -420.425843
Internal energy at 298.15 K (Hartree): -420.41594
Enthalpy at 298.15 K (Hartree): -420.414996
Free energy at 298.15 K (Hartree): -420.460993
Heat capacity at 298.15 K (cal/mol K): 36.881
Atomization energy at 0 K (kcal/mol): -1951.323321706
Atomization energy at 298.15 K (kcal/mol): -1963.772472757
Atomization enthalpy at 298.15 K (kcal/mol): -1975.627372785
Atomization free energy at 298.15 K (kcal/mol): -1810.138189269