Molecule SMILES: CCOC1=NC2CC1C2
Rotational constants A, B, C (GHz): 4.88112, 0.94079, 0.90694
Dipole moment mu (Debye): 1.0429
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1388.5611
Zero-point vibrational energy (Hartree): 0.172516
Internal energy at 0 K (Hartree): -403.131391
Internal energy at 298.15 K (Hartree): -403.123246
Enthalpy at 298.15 K (Hartree): -403.122302
Free energy at 298.15 K (Hartree): -403.164755
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1915.498832896
Atomization energy at 298.15 K (kcal/mol): -1928.163219534
Atomization enthalpy at 298.15 K (kcal/mol): -1939.425123557
Atomization free energy at 298.15 K (kcal/mol): -1780.18655719