Molecule SMILES: CN=C(NC=O)N1CC1
Rotational constants A, B, C (GHz): 2.30459, 1.46228, 1.01122
Dipole moment mu (Debye): 1.3946
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1201.14
Zero-point vibrational energy (Hartree): 0.147033
Internal energy at 0 K (Hartree): -435.257112
Internal energy at 298.15 K (Hartree): -435.247743
Enthalpy at 298.15 K (Hartree): -435.246799
Free energy at 298.15 K (Hartree): -435.291987
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1697.181549197
Atomization energy at 298.15 K (kcal/mol): -1707.299504313
Atomization enthalpy at 298.15 K (kcal/mol): -1717.375416326
Atomization free energy at 298.15 K (kcal/mol): -1575.572187524