Molecule SMILES: COC1C2NC2C1(C)C
Rotational constants A, B, C (GHz): 2.27415, 1.45792, 1.20849
Dipole moment mu (Debye): 2.3684
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1186.4176
Zero-point vibrational energy (Hartree): 0.192423
Internal energy at 0 K (Hartree): -404.295731
Internal energy at 298.15 K (Hartree): -404.286017
Enthalpy at 298.15 K (Hartree): -404.285072
Free energy at 298.15 K (Hartree): -404.32991
Heat capacity at 298.15 K (cal/mol K): 36.652
Atomization energy at 0 K (kcal/mol): -2018.281042042
Atomization energy at 298.15 K (kcal/mol): -2031.7379725471
Atomization enthalpy at 298.15 K (kcal/mol): -2044.185241071
Atomization free energy at 298.15 K (kcal/mol): -1870.109224399