Molecule SMILES: C1CC2OC(C1)C1NC21
Rotational constants A, B, C (GHz): 2.42031, 1.92243, 1.843
Dipole moment mu (Debye): 1.8994
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 912.071
Zero-point vibrational energy (Hartree): 0.17576
Internal energy at 0 K (Hartree): -403.128937
Internal energy at 298.15 K (Hartree): -403.122229
Enthalpy at 298.15 K (Hartree): -403.121285
Free energy at 298.15 K (Hartree): -403.159635
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1913.9589258101
Atomization energy at 298.15 K (kcal/mol): -1927.525042881
Atomization enthalpy at 298.15 K (kcal/mol): -1938.786946904
Atomization free energy at 298.15 K (kcal/mol): -1776.97371111