Molecule SMILES: C1CC=CCOC=NC1
Rotational constants A, B, C (GHz): 2.05791, 1.91517, 1.14443
Dipole moment mu (Debye): 2.0242
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1105.5753
Zero-point vibrational energy (Hartree): 0.173128
Internal energy at 0 K (Hartree): -403.143824
Internal energy at 298.15 K (Hartree): -403.135761
Enthalpy at 298.15 K (Hartree): -403.134816
Free energy at 298.15 K (Hartree): -403.176214
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1923.3006522931
Atomization energy at 298.15 K (kcal/mol): -1936.0164946691
Atomization enthalpy at 298.15 K (kcal/mol): -1947.277771183
Atomization free energy at 298.15 K (kcal/mol): -1787.3771828211