Molecule SMILES: CN=C(C(=O)N)OC=O
Rotational constants A, B, C (GHz): 2.49868, 1.18759, 0.8124
Dipole moment mu (Debye): 1.5626
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1324.8136
Zero-point vibrational energy (Hartree): 0.109758
Internal energy at 0 K (Hartree): -491.132907
Internal energy at 298.15 K (Hartree): -491.123067
Enthalpy at 298.15 K (Hartree): -491.122123
Free energy at 298.15 K (Hartree): -491.169105
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -1495.1794994981
Atomization energy at 298.15 K (kcal/mol): -1502.335612134
Atomization enthalpy at 298.15 K (kcal/mol): -1510.632536132
Atomization free energy at 298.15 K (kcal/mol): -1394.252834465