Molecule SMILES: CN=C1OC(=O)NC1C
Rotational constants A, B, C (GHz): 2.32468, 1.48693, 0.95298
Dipole moment mu (Debye): 3.344
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1219.9793
Zero-point vibrational energy (Hartree): 0.135602
Internal energy at 0 K (Hartree): -455.212304
Internal energy at 298.15 K (Hartree): -455.203188
Enthalpy at 298.15 K (Hartree): -455.202244
Free energy at 298.15 K (Hartree): -455.24694
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1681.3350644201
Atomization energy at 298.15 K (kcal/mol): -1690.723226569
Atomization enthalpy at 298.15 K (kcal/mol): -1700.206142577
Atomization free energy at 298.15 K (kcal/mol): -1566.313292229