Molecule SMILES: OCC(O)C1=NOC=C1
Rotational constants A, B, C (GHz): 4.15455, 0.97689, 0.85646
Dipole moment mu (Debye): 3.0186
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1302.4885
Zero-point vibrational energy (Hartree): 0.124366
Internal energy at 0 K (Hartree): -475.005824
Internal energy at 298.15 K (Hartree): -474.997486
Enthalpy at 298.15 K (Hartree): -474.996542
Free energy at 298.15 K (Hartree): -475.039592
Heat capacity at 298.15 K (cal/mol K): 30.38
Atomization energy at 0 K (kcal/mol): -1564.0379445951
Atomization energy at 298.15 K (kcal/mol): -1573.025756002
Atomization enthalpy at 298.15 K (kcal/mol): -1581.915676005
Atomization free energy at 298.15 K (kcal/mol): -1455.209058725