Molecule SMILES: COC1C2C(C1O)N2C
Rotational constants A, B, C (GHz): 2.95252, 1.22802, 1.05795
Dipole moment mu (Debye): 1.8491
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1221.5192
Zero-point vibrational energy (Hartree): 0.16967
Internal energy at 0 K (Hartree): -440.212379
Internal energy at 298.15 K (Hartree): -440.203217
Enthalpy at 298.15 K (Hartree): -440.202273
Free energy at 298.15 K (Hartree): -440.246037
Heat capacity at 298.15 K (cal/mol K): 34.381
Atomization energy at 0 K (kcal/mol): -1829.6436790251
Atomization energy at 298.15 K (kcal/mol): -1841.6692615011
Atomization enthalpy at 298.15 K (kcal/mol): -1852.931165524
Atomization free energy at 298.15 K (kcal/mol): -1694.2598672931