Molecule SMILES: CC1C2OC1C1C2N1C
Rotational constants A, B, C (GHz): 3.82038, 1.26209, 1.17182
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1148.9836
Zero-point vibrational energy (Hartree): 0.171339
Internal energy at 0 K (Hartree): -403.076244
Internal energy at 298.15 K (Hartree): -403.06844
Enthalpy at 298.15 K (Hartree): -403.067495
Free energy at 298.15 K (Hartree): -403.107991
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1880.893594073
Atomization energy at 298.15 K (kcal/mol): -1893.77196128
Atomization enthalpy at 298.15 K (kcal/mol): -1905.033237794
Atomization free energy at 298.15 K (kcal/mol): -1744.5666363141