Molecule SMILES: CC1N=C(N)OC11CC1
Rotational constants A, B, C (GHz): 2.55287, 1.53754, 1.10318
Dipole moment mu (Debye): 1.6089
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1144.151
Zero-point vibrational energy (Hartree): 0.159831
Internal energy at 0 K (Hartree): -419.223211
Internal energy at 298.15 K (Hartree): -419.214622
Enthalpy at 298.15 K (Hartree): -419.213678
Free energy at 298.15 K (Hartree): -419.256549
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1824.512537932
Atomization energy at 298.15 K (kcal/mol): -1836.009130321
Atomization enthalpy at 298.15 K (kcal/mol): -1846.678038339
Atomization free energy at 298.15 K (kcal/mol): -1695.561320959