Molecule SMILES: CN=C(N)N(C)C=O
Rotational constants A, B, C (GHz): 4.4633, 1.28127, 1.02715
Dipole moment mu (Debye): 3.9664
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1128.7182
Zero-point vibrational energy (Hartree): 0.141405
Internal energy at 0 K (Hartree): -397.210059
Internal energy at 298.15 K (Hartree): -397.200806
Enthalpy at 298.15 K (Hartree): -397.199862
Free energy at 298.15 K (Hartree): -397.244004
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1571.503419168
Atomization energy at 298.15 K (kcal/mol): -1580.804985075
Atomization enthalpy at 298.15 K (kcal/mol): -1590.288528592
Atomization free energy at 298.15 K (kcal/mol): -1458.43759253