Molecule SMILES: C1C2(N1C=O)COC2
Rotational constants A, B, C (GHz): 5.24802, 1.31242, 1.21742
Dipole moment mu (Debye): 1.9121
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 981.8371
Zero-point vibrational energy (Hartree): 0.118179
Internal energy at 0 K (Hartree): -399.759235
Internal energy at 298.15 K (Hartree): -399.751834
Enthalpy at 298.15 K (Hartree): -399.75089
Free energy at 298.15 K (Hartree): -399.791515
Heat capacity at 298.15 K (cal/mol K): 26.166
Atomization energy at 0 K (kcal/mol): -1449.825031505
Atomization energy at 298.15 K (kcal/mol): -1458.512266101
Atomization enthalpy at 298.15 K (kcal/mol): -1466.809817608
Atomization free energy at 298.15 K (kcal/mol): -1349.44555432