Molecule SMILES: CC1=CCCOC(=N)C1
Rotational constants A, B, C (GHz): 2.12683, 1.64652, 1.02304
Dipole moment mu (Debye): 2.7755
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1204.9071
Zero-point vibrational energy (Hartree): 0.17188
Internal energy at 0 K (Hartree): -403.166655
Internal energy at 298.15 K (Hartree): -403.157913
Enthalpy at 298.15 K (Hartree): -403.156968
Free energy at 298.15 K (Hartree): -403.200222
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1937.6273102721
Atomization energy at 298.15 K (kcal/mol): -1949.9170740371
Atomization enthalpy at 298.15 K (kcal/mol): -1961.178350551
Atomization free energy at 298.15 K (kcal/mol): -1802.4424188931