Molecule SMILES: C1C2C3OC=NCC1C23
Rotational constants A, B, C (GHz): 2.63989, 2.0458, 1.46409
Dipole moment mu (Debye): 2.4145
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 925.1971
Zero-point vibrational energy (Hartree): 0.150835
Internal energy at 0 K (Hartree): -401.918435
Internal energy at 298.15 K (Hartree): -401.911626
Enthalpy at 298.15 K (Hartree): -401.910682
Free energy at 298.15 K (Hartree): -401.949558
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1782.209646206
Atomization energy at 298.15 K (kcal/mol): -1793.93527938
Atomization enthalpy at 298.15 K (kcal/mol): -1804.011191393
Atomization free energy at 298.15 K (kcal/mol): -1658.862084603