Molecule SMILES: c1cnn2c1COC2=O
Rotational constants A, B, C (GHz): 3.38982, 1.80972, 1.1887
Dipole moment mu (Debye): 5.3933
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 935.619
Zero-point vibrational energy (Hartree): 0.092817
Internal energy at 0 K (Hartree): -452.800247
Internal energy at 298.15 K (Hartree): -452.794052
Enthalpy at 298.15 K (Hartree): -452.793108
Free energy at 298.15 K (Hartree): -452.831043
Heat capacity at 298.15 K (cal/mol K): 23.456
Atomization energy at 0 K (kcal/mol): -1423.4508282351
Atomization energy at 298.15 K (kcal/mol): -1431.1177331971
Atomization enthalpy at 298.15 K (kcal/mol): -1438.228665185
Atomization free energy at 298.15 K (kcal/mol): -1332.7613450281