Molecule SMILES: CCOC1CC2NC12
Rotational constants A, B, C (GHz): 5.44239, 1.14342, 1.07118
Dipole moment mu (Debye): 1.9981
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1173.6776
Zero-point vibrational energy (Hartree): 0.16531
Internal energy at 0 K (Hartree): -365.005289
Internal energy at 298.15 K (Hartree): -364.997196
Enthalpy at 298.15 K (Hartree): -364.996252
Free energy at 298.15 K (Hartree): -365.038294
Heat capacity at 298.15 K (cal/mol K): 29.924
Atomization energy at 0 K (kcal/mol): -1740.2167439261
Atomization energy at 298.15 K (kcal/mol): -1752.024580779
Atomization enthalpy at 298.15 K (kcal/mol): -1762.694116306
Atomization free energy at 298.15 K (kcal/mol): -1613.806310894