Molecule SMILES: CCC(=NO)COC
Rotational constants A, B, C (GHz): 2.71087, 1.42359, 1.18505
Dipole moment mu (Debye): 0.7511
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1111.3942
Zero-point vibrational energy (Hartree): 0.163061
Internal energy at 0 K (Hartree): -402.149144
Internal energy at 298.15 K (Hartree): -402.139363
Enthalpy at 298.15 K (Hartree): -402.138419
Free energy at 298.15 K (Hartree): -402.184274
Heat capacity at 298.15 K (cal/mol K): 34.114
Atomization energy at 0 K (kcal/mol): -1693.8111983581
Atomization energy at 298.15 K (kcal/mol): -1704.55917251
Atomization enthalpy at 298.15 K (kcal/mol): -1715.228708037
Atomization free energy at 298.15 K (kcal/mol): -1568.4781982791