Molecule SMILES: C1C2OC2C2=CNC=C12
Rotational constants A, B, C (GHz): 4.0031, 1.5398, 1.20448
Dipole moment mu (Debye): 2.9722
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 988.9424
Zero-point vibrational energy (Hartree): 0.127831
Internal energy at 0 K (Hartree): -400.766482
Internal energy at 298.15 K (Hartree): -400.760031
Enthalpy at 298.15 K (Hartree): -400.759087
Free energy at 298.15 K (Hartree): -400.797079
Heat capacity at 298.15 K (cal/mol K): 26.59
Atomization energy at 0 K (kcal/mol): -1687.2003910431
Atomization energy at 298.15 K (kcal/mol): -1697.3735669511
Atomization enthalpy at 298.15 K (kcal/mol): -1706.263486954
Atomization free energy at 298.15 K (kcal/mol): -1576.893721478