Molecule SMILES: C1NC11CCC2OC12
Rotational constants A, B, C (GHz): 3.96367, 1.94144, 1.62226
Dipole moment mu (Debye): 1.0312
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 831.753
Zero-point vibrational energy (Hartree): 0.144227
Internal energy at 0 K (Hartree): -363.828509
Internal energy at 298.15 K (Hartree): -363.821951
Enthalpy at 298.15 K (Hartree): -363.821007
Free energy at 298.15 K (Hartree): -363.859049
Heat capacity at 298.15 K (cal/mol K): 26.171
Atomization energy at 0 K (kcal/mol): -1629.62832282
Atomization energy at 298.15 K (kcal/mol): -1640.6222805001
Atomization enthalpy at 298.15 K (kcal/mol): -1650.105824017
Atomization free energy at 298.15 K (kcal/mol): -1515.042041875