Molecule SMILES: COc1cn[nH]c1OC
Rotational constants A, B, C (GHz): 1.98565, 1.82994, 0.99787
Dipole moment mu (Debye): 2.823
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1165.6204
Zero-point vibrational energy (Hartree): 0.135733
Internal energy at 0 K (Hartree): -455.129043
Internal energy at 298.15 K (Hartree): -455.119758
Enthalpy at 298.15 K (Hartree): -455.118814
Free energy at 298.15 K (Hartree): -455.164697
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1629.0880375711
Atomization energy at 298.15 K (kcal/mol): -1638.370150699
Atomization enthalpy at 298.15 K (kcal/mol): -1647.853066707
Atomization free energy at 298.15 K (kcal/mol): -1514.705069542