Molecule SMILES: CN1C(=N)ON=C1CO
Rotational constants A, B, C (GHz): 3.04343, 1.34944, 0.99521
Dipole moment mu (Debye): 2.6915
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1151.8199
Zero-point vibrational energy (Hartree): 0.124417
Internal energy at 0 K (Hartree): -471.192832
Internal energy at 298.15 K (Hartree): -471.184093
Enthalpy at 298.15 K (Hartree): -471.183149
Free energy at 298.15 K (Hartree): -471.226548
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1520.512037828
Atomization energy at 298.15 K (kcal/mol): -1529.247590617
Atomization enthalpy at 298.15 K (kcal/mol): -1538.13751062
Atomization free energy at 298.15 K (kcal/mol): -1411.290331324