Molecule SMILES: CC1OC11C=CC2NC12
Rotational constants A, B, C (GHz): 3.46352, 1.3077, 1.18803
Dipole moment mu (Debye): 1.1543
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1105.699
Zero-point vibrational energy (Hartree): 0.147997
Internal energy at 0 K (Hartree): -401.910378
Internal energy at 298.15 K (Hartree): -401.902649
Enthalpy at 298.15 K (Hartree): -401.901704
Free energy at 298.15 K (Hartree): -401.942431
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1777.153806193
Atomization energy at 298.15 K (kcal/mol): -1788.302131087
Atomization enthalpy at 298.15 K (kcal/mol): -1798.377415591
Atomization free energy at 298.15 K (kcal/mol): -1654.38982796