Molecule SMILES: N=C1OC2COCCC12
Rotational constants A, B, C (GHz): 2.83227, 1.56764, 1.2402
Dipole moment mu (Debye): 2.9956
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1040.463
Zero-point vibrational energy (Hartree): 0.150492
Internal energy at 0 K (Hartree): -439.088186
Internal energy at 298.15 K (Hartree): -439.080805
Enthalpy at 298.15 K (Hartree): -439.079861
Free energy at 298.15 K (Hartree): -439.120656
Heat capacity at 298.15 K (cal/mol K): 28.487
Atomization energy at 0 K (kcal/mol): -1752.054073702
Atomization energy at 298.15 K (kcal/mol): -1763.420144219
Atomization enthalpy at 298.15 K (kcal/mol): -1773.496056232
Atomization free energy at 298.15 K (kcal/mol): -1629.29574305