Molecule SMILES: CC1OC2=NCCC12C
Rotational constants A, B, C (GHz): 2.40204, 1.60018, 1.43965
Dipole moment mu (Debye): 3.8113
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1052.198
Zero-point vibrational energy (Hartree): 0.17145
Internal energy at 0 K (Hartree): -403.138729
Internal energy at 298.15 K (Hartree): -403.130346
Enthalpy at 298.15 K (Hartree): -403.129402
Free energy at 298.15 K (Hartree): -403.17117
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1920.103493938
Atomization energy at 298.15 K (kcal/mol): -1932.618533434
Atomization enthalpy at 298.15 K (kcal/mol): -1943.880437457
Atomization free energy at 298.15 K (kcal/mol): -1784.212027425