Molecule SMILES: CCC1N=COC1OC
Rotational constants A, B, C (GHz): 2.5265, 1.30056, 0.92987
Dipole moment mu (Debye): 2.1394
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1309.3476
Zero-point vibrational energy (Hartree): 0.170687
Internal energy at 0 K (Hartree): -440.300961
Internal energy at 298.15 K (Hartree): -440.291618
Enthalpy at 298.15 K (Hartree): -440.290674
Free energy at 298.15 K (Hartree): -440.335571
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1885.229681263
Atomization energy at 298.15 K (kcal/mol): -1897.1416846101
Atomization enthalpy at 298.15 K (kcal/mol): -1908.4035886331
Atomization free energy at 298.15 K (kcal/mol): -1750.443258099