Molecule SMILES: C1NC11COCC2CC12
Rotational constants A, B, C (GHz): 2.69889, 1.62734, 1.21723
Dipole moment mu (Debye): 2.7161
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1072.534
Zero-point vibrational energy (Hartree): 0.173593
Internal energy at 0 K (Hartree): -403.106509
Internal energy at 298.15 K (Hartree): -403.098946
Enthalpy at 298.15 K (Hartree): -403.098002
Free energy at 298.15 K (Hartree): -403.138408
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1899.885153958
Atomization energy at 298.15 K (kcal/mol): -1912.914750834
Atomization enthalpy at 298.15 K (kcal/mol): -1924.176654857
Atomization free energy at 298.15 K (kcal/mol): -1763.653577567