Molecule SMILES: CNC(=O)N1CC1C
Rotational constants A, B, C (GHz): 4.12189, 1.39093, 1.1708
Dipole moment mu (Debye): 3.3255
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1077.3048
Zero-point vibrational energy (Hartree): 0.153136
Internal energy at 0 K (Hartree): -381.135158
Internal energy at 298.15 K (Hartree): -381.126102
Enthalpy at 298.15 K (Hartree): -381.125158
Free energy at 298.15 K (Hartree): -381.169196
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1673.106538903
Atomization energy at 298.15 K (kcal/mol): -1683.420904336
Atomization enthalpy at 298.15 K (kcal/mol): -1693.497443858
Atomization free energy at 298.15 K (kcal/mol): -1553.721696635