Molecule SMILES: NC1CCOCOC1=O
Rotational constants A, B, C (GHz): 2.41823, 1.61066, 1.12156
Dipole moment mu (Debye): 2.3729
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1095.5034
Zero-point vibrational energy (Hartree): 0.149167
Internal energy at 0 K (Hartree): -476.240068
Internal energy at 298.15 K (Hartree): -476.231438
Enthalpy at 298.15 K (Hartree): -476.230493
Free energy at 298.15 K (Hartree): -476.273695
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1710.6855428771
Atomization energy at 298.15 K (kcal/mol): -1721.267227144
Atomization enthalpy at 298.15 K (kcal/mol): -1731.3425116481
Atomization free energy at 298.15 K (kcal/mol): -1588.397216466