Molecule SMILES: CC1C2OC(=N)C=CC12
Rotational constants A, B, C (GHz): 2.75828, 1.52281, 1.35963
Dipole moment mu (Debye): 4.0818
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1031.4035
Zero-point vibrational energy (Hartree): 0.1492
Internal energy at 0 K (Hartree): -401.952569
Internal energy at 298.15 K (Hartree): -401.944695
Enthalpy at 298.15 K (Hartree): -401.94375
Free energy at 298.15 K (Hartree): -401.985058
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1803.629038412
Atomization energy at 298.15 K (kcal/mol): -1814.686374501
Atomization enthalpy at 298.15 K (kcal/mol): -1824.761659005
Atomization free energy at 298.15 K (kcal/mol): -1681.138654103