Molecule SMILES: COC12C3C1C1(C)C2N31
Rotational constants A, B, C (GHz): 4.51205, 1.17255, 1.16948
Dipole moment mu (Debye): 1.0183
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1139.9677
Zero-point vibrational energy (Hartree): 0.145609
Internal energy at 0 K (Hartree): -401.814591
Internal energy at 298.15 K (Hartree): -401.806343
Enthalpy at 298.15 K (Hartree): -401.805398
Free energy at 298.15 K (Hartree): -401.847301
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1717.0466016101
Atomization energy at 298.15 K (kcal/mol): -1727.8692493331
Atomization enthalpy at 298.15 K (kcal/mol): -1737.944533837
Atomization free energy at 298.15 K (kcal/mol): -1594.6948967901