Molecule SMILES: CN=C1NC2COC12C
Rotational constants A, B, C (GHz): 2.83309, 1.35141, 1.14173
Dipole moment mu (Debye): 3.1999
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1165.3451
Zero-point vibrational energy (Hartree): 0.158261
Internal energy at 0 K (Hartree): -419.174455
Internal energy at 298.15 K (Hartree): -419.165384
Enthalpy at 298.15 K (Hartree): -419.16444
Free energy at 298.15 K (Hartree): -419.2083
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1793.917709128
Atomization energy at 298.15 K (kcal/mol): -1805.1118421791
Atomization enthalpy at 298.15 K (kcal/mol): -1815.780750197
Atomization free energy at 298.15 K (kcal/mol): -1665.284639218