Molecule SMILES: C1NC11CC2COC1C2
Rotational constants A, B, C (GHz): 3.15128, 1.53815, 1.44217
Dipole moment mu (Debye): 0.9639
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1000.0867
Zero-point vibrational energy (Hartree): 0.174522
Internal energy at 0 K (Hartree): -403.131941
Internal energy at 298.15 K (Hartree): -403.1249
Enthalpy at 298.15 K (Hartree): -403.123956
Free energy at 298.15 K (Hartree): -403.16323
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1915.843962846
Atomization energy at 298.15 K (kcal/mol): -1929.2011194201
Atomization enthalpy at 298.15 K (kcal/mol): -1940.463023443
Atomization free energy at 298.15 K (kcal/mol): -1779.229605965