Molecule SMILES: CNC(=O)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.57372, 1.22989, 1.00594
Dipole moment mu (Debye): 2.8438
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1297.6672
Zero-point vibrational energy (Hartree): 0.180849
Internal energy at 0 K (Hartree): -420.412978
Internal energy at 298.15 K (Hartree): -420.402541
Enthalpy at 298.15 K (Hartree): -420.401597
Free energy at 298.15 K (Hartree): -420.44855
Heat capacity at 298.15 K (cal/mol K): 37.722
Atomization energy at 0 K (kcal/mol): -1943.2504184211
Atomization energy at 298.15 K (kcal/mol): -1955.364479666
Atomization enthalpy at 298.15 K (kcal/mol): -1967.219379694
Atomization free energy at 298.15 K (kcal/mol): -1802.330094782