Molecule SMILES: N=C1CCOCO1
Rotational constants A, B, C (GHz): 5.00499, 2.62211, 1.84241
Dipole moment mu (Debye): 2.0038
Isotropic polarizability alpha (Bohr^3): 54.75
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 669.8514
Zero-point vibrational energy (Hartree): 0.115801
Internal energy at 0 K (Hartree): -361.72362
Internal energy at 298.15 K (Hartree): -361.717616
Enthalpy at 298.15 K (Hartree): -361.716672
Free energy at 298.15 K (Hartree): -361.753597
Heat capacity at 298.15 K (cal/mol K): 22.244
Atomization energy at 0 K (kcal/mol): -1331.324349418
Atomization energy at 298.15 K (kcal/mol): -1339.999033834
Atomization enthalpy at 298.15 K (kcal/mol): -1347.704216845
Atomization free energy at 298.15 K (kcal/mol): -1238.626837411