Molecule SMILES: O=C1NCC2=CCOC12
Rotational constants A, B, C (GHz): 2.90845, 1.70672, 1.15037
Dipole moment mu (Debye): 5.0549
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1021.3349
Zero-point vibrational energy (Hartree): 0.126557
Internal energy at 0 K (Hartree): -437.913815
Internal energy at 298.15 K (Hartree): -437.906607
Enthalpy at 298.15 K (Hartree): -437.905662
Free energy at 298.15 K (Hartree): -437.945713
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1642.977321777
Atomization energy at 298.15 K (kcal/mol): -1652.674845863
Atomization enthalpy at 298.15 K (kcal/mol): -1661.564138357
Atomization free energy at 298.15 K (kcal/mol): -1533.231017749