Molecule SMILES: CC1NCC(=O)NC1C
Rotational constants A, B, C (GHz): 2.78511, 1.31454, 1.02006
Dipole moment mu (Debye): 4.0947
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1228.7079
Zero-point vibrational energy (Hartree): 0.184385
Internal energy at 0 K (Hartree): -420.450779
Internal energy at 298.15 K (Hartree): -420.441768
Enthalpy at 298.15 K (Hartree): -420.440823
Free energy at 298.15 K (Hartree): -420.484212
Heat capacity at 298.15 K (cal/mol K): 34.793
Atomization energy at 0 K (kcal/mol): -1966.9708861301
Atomization energy at 298.15 K (kcal/mol): -1979.9797752091
Atomization enthalpy at 298.15 K (kcal/mol): -1991.834047728
Atomization free energy at 298.15 K (kcal/mol): -1824.70832074