Molecule SMILES: CC12NC1C1COC2C1
Rotational constants A, B, C (GHz): 2.93893, 1.71058, 1.60475
Dipole moment mu (Debye): 2.8621
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 954.9524
Zero-point vibrational energy (Hartree): 0.173932
Internal energy at 0 K (Hartree): -403.123128
Internal energy at 298.15 K (Hartree): -403.116068
Enthalpy at 298.15 K (Hartree): -403.115124
Free energy at 298.15 K (Hartree): -403.154038
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1910.313726029
Atomization energy at 298.15 K (kcal/mol): -1923.658959932
Atomization enthalpy at 298.15 K (kcal/mol): -1934.920863955
Atomization free energy at 298.15 K (kcal/mol): -1773.4615432371