Molecule SMILES: CN1C2COCC12
Rotational constants A, B, C (GHz): 4.14135, 2.75608, 2.68383
Dipole moment mu (Debye): 0.6726
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 624.0958
Zero-point vibrational energy (Hartree): 0.13835
Internal energy at 0 K (Hartree): -325.743746
Internal energy at 298.15 K (Hartree): -325.737463
Enthalpy at 298.15 K (Hartree): -325.736519
Free energy at 298.15 K (Hartree): -325.773566
Heat capacity at 298.15 K (cal/mol K): 23.779
Atomization energy at 0 K (kcal/mol): -1480.286828401
Atomization energy at 298.15 K (kcal/mol): -1490.564170803
Atomization enthalpy at 298.15 K (kcal/mol): -1499.455345824
Atomization free energy at 298.15 K (kcal/mol): -1374.375859381