Molecule SMILES: CC1N=C(N)C2(C)OC12
Rotational constants A, B, C (GHz): 2.62741, 1.59999, 1.13883
Dipole moment mu (Debye): 2.1995
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1120.8773
Zero-point vibrational energy (Hartree): 0.159289
Internal energy at 0 K (Hartree): -419.216327
Internal energy at 298.15 K (Hartree): -419.207556
Enthalpy at 298.15 K (Hartree): -419.206612
Free energy at 298.15 K (Hartree): -419.249085
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1820.192765976
Atomization energy at 298.15 K (kcal/mol): -1831.575151727
Atomization enthalpy at 298.15 K (kcal/mol): -1842.244059745
Atomization free energy at 298.15 K (kcal/mol): -1690.877593783