Molecule SMILES: N=C1OCC2OC2C=C1
Rotational constants A, B, C (GHz): 3.01979, 1.61456, 1.24717
Dipole moment mu (Debye): 3.9183
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 998.1408
Zero-point vibrational energy (Hartree): 0.126033
Internal energy at 0 K (Hartree): -437.8697
Internal energy at 298.15 K (Hartree): -437.862518
Enthalpy at 298.15 K (Hartree): -437.861574
Free energy at 298.15 K (Hartree): -437.901578
Heat capacity at 298.15 K (cal/mol K): 27.812
Atomization energy at 0 K (kcal/mol): -1615.2947622421
Atomization energy at 298.15 K (kcal/mol): -1625.0086015621
Atomization enthalpy at 298.15 K (kcal/mol): -1633.898521565
Atomization free energy at 298.15 K (kcal/mol): -1505.535908034