Molecule SMILES: c1c(onc1O)C2CC2
Rotational constants A, B, C (GHz): 5.7846, 0.95517, 0.87637
Dipole moment mu (Debye): 1.977
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1299.6998
Zero-point vibrational energy (Hartree): 0.125184
Internal energy at 0 K (Hartree): -437.875127
Internal energy at 298.15 K (Hartree): -437.867479
Enthalpy at 298.15 K (Hartree): -437.866535
Free energy at 298.15 K (Hartree): -437.907814
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1618.7002535851
Atomization energy at 298.15 K (kcal/mol): -1628.121673711
Atomization enthalpy at 298.15 K (kcal/mol): -1637.011593714
Atomization free energy at 298.15 K (kcal/mol): -1509.449054158