Molecule SMILES: C1NC11CC2=CCOC12
Rotational constants A, B, C (GHz): 3.4436, 1.44566, 1.20087
Dipole moment mu (Debye): 1.3299
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1056.5855
Zero-point vibrational energy (Hartree): 0.149
Internal energy at 0 K (Hartree): -401.883272
Internal energy at 298.15 K (Hartree): -401.8759
Enthalpy at 298.15 K (Hartree): -401.874956
Free energy at 298.15 K (Hartree): -401.915105
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1760.144547239
Atomization energy at 298.15 K (kcal/mol): -1771.5168928461
Atomization enthalpy at 298.15 K (kcal/mol): -1781.592804859
Atomization free energy at 298.15 K (kcal/mol): -1637.242517026