Molecule SMILES: CNC(=O)N1C(C)C1C
Rotational constants A, B, C (GHz): 2.61424, 1.22104, 0.99004
Dipole moment mu (Debye): 3.3097
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1306.4201
Zero-point vibrational energy (Hartree): 0.18101
Internal energy at 0 K (Hartree): -420.426362
Internal energy at 298.15 K (Hartree): -420.415755
Enthalpy at 298.15 K (Hartree): -420.414811
Free energy at 298.15 K (Hartree): -420.462378
Heat capacity at 298.15 K (cal/mol K): 37.468
Atomization energy at 0 K (kcal/mol): -1951.648998877
Atomization energy at 298.15 K (kcal/mol): -1963.656383592
Atomization enthalpy at 298.15 K (kcal/mol): -1975.51128362
Atomization free energy at 298.15 K (kcal/mol): -1811.007289234