Molecule SMILES: C1NC11COC2CC1C2
Rotational constants A, B, C (GHz): 3.03809, 1.57959, 1.38462
Dipole moment mu (Debye): 2.5939
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1011.0592
Zero-point vibrational energy (Hartree): 0.173963
Internal energy at 0 K (Hartree): -403.1045
Internal energy at 298.15 K (Hartree): -403.097331
Enthalpy at 298.15 K (Hartree): -403.096387
Free energy at 298.15 K (Hartree): -403.135769
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1898.624488377
Atomization energy at 298.15 K (kcal/mol): -1911.901323799
Atomization enthalpy at 298.15 K (kcal/mol): -1923.163227822
Atomization free energy at 298.15 K (kcal/mol): -1761.997581316