Molecule SMILES: CC1CN=C(NC=O)N1
Rotational constants A, B, C (GHz): 3.15096, 1.19408, 0.94337
Dipole moment mu (Debye): 0.5616
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1251.2585
Zero-point vibrational energy (Hartree): 0.149653
Internal energy at 0 K (Hartree): -435.320901
Internal energy at 298.15 K (Hartree): -435.312421
Enthalpy at 298.15 K (Hartree): -435.311477
Free energy at 298.15 K (Hartree): -435.354297
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1737.209720798
Atomization energy at 298.15 K (kcal/mol): -1747.885531415
Atomization enthalpy at 298.15 K (kcal/mol): -1757.961443428
Atomization free energy at 298.15 K (kcal/mol): -1614.672273314