Molecule SMILES: C1CN2C1=CCOC2=O
Rotational constants A, B, C (GHz): 2.51089, 2.01242, 1.16493
Dipole moment mu (Debye): 4.6461
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1007.2308
Zero-point vibrational energy (Hartree): 0.126522
Internal energy at 0 K (Hartree): -437.916369
Internal energy at 298.15 K (Hartree): -437.909181
Enthalpy at 298.15 K (Hartree): -437.908236
Free energy at 298.15 K (Hartree): -437.948132
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1644.579979763
Atomization energy at 298.15 K (kcal/mol): -1654.290054029
Atomization enthalpy at 298.15 K (kcal/mol): -1663.179346523
Atomization free energy at 298.15 K (kcal/mol): -1534.74896202