Molecule SMILES: CC1OC11C2C3CN2C13
Rotational constants A, B, C (GHz): 4.61243, 1.21431, 1.12989
Dipole moment mu (Debye): 3.3378
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1127.2101
Zero-point vibrational energy (Hartree): 0.147198
Internal energy at 0 K (Hartree): -401.821137
Internal energy at 298.15 K (Hartree): -401.813742
Enthalpy at 298.15 K (Hartree): -401.812798
Free energy at 298.15 K (Hartree): -401.85287
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1721.1542755241
Atomization energy at 298.15 K (kcal/mol): -1732.512188424
Atomization enthalpy at 298.15 K (kcal/mol): -1742.588100437
Atomization free energy at 298.15 K (kcal/mol): -1598.189494411