Molecule SMILES: CC1N=C2OC3C1C23C
Rotational constants A, B, C (GHz): 2.98543, 1.55765, 1.35551
Dipole moment mu (Debye): 3.7259
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1029.0066
Zero-point vibrational energy (Hartree): 0.145313
Internal energy at 0 K (Hartree): -401.820565
Internal energy at 298.15 K (Hartree): -401.812455
Enthalpy at 298.15 K (Hartree): -401.811511
Free energy at 298.15 K (Hartree): -401.852773
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1720.795340376
Atomization energy at 298.15 K (kcal/mol): -1731.704584341
Atomization enthalpy at 298.15 K (kcal/mol): -1741.780496354
Atomization free energy at 298.15 K (kcal/mol): -1598.128626038