Molecule SMILES: NC(=O)C1NC11CCC1
Rotational constants A, B, C (GHz): 3.18326, 1.09579, 1.03061
Dipole moment mu (Debye): 4.3204
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1253.1998
Zero-point vibrational energy (Hartree): 0.159666
Internal energy at 0 K (Hartree): -419.203004
Internal energy at 298.15 K (Hartree): -419.194103
Enthalpy at 298.15 K (Hartree): -419.193159
Free energy at 298.15 K (Hartree): -419.23709
Heat capacity at 298.15 K (cal/mol K): 33.464
Atomization energy at 0 K (kcal/mol): -1811.832463569
Atomization energy at 298.15 K (kcal/mol): -1823.13327315
Atomization enthalpy at 298.15 K (kcal/mol): -1833.802181168
Atomization free energy at 298.15 K (kcal/mol): -1683.350623328