Molecule SMILES: C1CN=C(OC1)N2CC2
Rotational constants A, B, C (GHz): 3.93972, 1.19371, 0.98008
Dipole moment mu (Debye): 1.8667
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1231.4868
Zero-point vibrational energy (Hartree): 0.161534
Internal energy at 0 K (Hartree): -419.197845
Internal energy at 298.15 K (Hartree): -419.189833
Enthalpy at 298.15 K (Hartree): -419.188889
Free energy at 298.15 K (Hartree): -419.230859
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1808.595144638
Atomization energy at 298.15 K (kcal/mol): -1820.4538097201
Atomization enthalpy at 298.15 K (kcal/mol): -1831.122717738
Atomization free energy at 298.15 K (kcal/mol): -1679.440614749