Molecule SMILES: CC12COCC1N1CC21
Rotational constants A, B, C (GHz): 2.17941, 2.11151, 1.5218
Dipole moment mu (Debye): 1.566
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 970.6623
Zero-point vibrational energy (Hartree): 0.172672
Internal energy at 0 K (Hartree): -403.103679
Internal energy at 298.15 K (Hartree): -403.096095
Enthalpy at 298.15 K (Hartree): -403.09515
Free energy at 298.15 K (Hartree): -403.135214
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1898.1093034881
Atomization energy at 298.15 K (kcal/mol): -1911.125722675
Atomization enthalpy at 298.15 K (kcal/mol): -1922.386999189
Atomization free energy at 298.15 K (kcal/mol): -1761.6493138211