Molecule SMILES: COC1C2N3C1CC23C
Rotational constants A, B, C (GHz): 4.6815, 1.09885, 1.00629
Dipole moment mu (Debye): 2.3974
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1256.5447
Zero-point vibrational energy (Hartree): 0.170478
Internal energy at 0 K (Hartree): -403.081509
Internal energy at 298.15 K (Hartree): -403.073009
Enthalpy at 298.15 K (Hartree): -403.072065
Free energy at 298.15 K (Hartree): -403.114439
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1884.197428958
Atomization energy at 298.15 K (kcal/mol): -1896.639049901
Atomization enthalpy at 298.15 K (kcal/mol): -1907.900953924
Atomization free energy at 298.15 K (kcal/mol): -1748.612814346