Molecule SMILES: COC1C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.43888, 1.54954, 1.12261
Dipole moment mu (Debye): 2.4051
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1123.9346
Zero-point vibrational energy (Hartree): 0.146384
Internal energy at 0 K (Hartree): -438.990461
Internal energy at 298.15 K (Hartree): -438.982067
Enthalpy at 298.15 K (Hartree): -438.981122
Free energy at 298.15 K (Hartree): -439.023805
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1690.730756677
Atomization energy at 298.15 K (kcal/mol): -1701.461160577
Atomization enthalpy at 298.15 K (kcal/mol): -1711.536445081
Atomization free energy at 298.15 K (kcal/mol): -1568.520868891