Molecule SMILES: N=C1OC2C1OC21CC1
Rotational constants A, B, C (GHz): 4.18889, 1.27121, 1.19082
Dipole moment mu (Debye): 3.0803
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1060.2805
Zero-point vibrational energy (Hartree): 0.124231
Internal energy at 0 K (Hartree): -437.831952
Internal energy at 298.15 K (Hartree): -437.824712
Enthalpy at 298.15 K (Hartree): -437.823768
Free energy at 298.15 K (Hartree): -437.863803
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1591.60755251
Atomization energy at 298.15 K (kcal/mol): -1601.284996308
Atomization enthalpy at 298.15 K (kcal/mol): -1610.174916311
Atomization free energy at 298.15 K (kcal/mol): -1481.8317555591