Molecule SMILES: CC12C3NC3C1CC2O
Rotational constants A, B, C (GHz): 2.07508, 1.93459, 1.58863
Dipole moment mu (Debye): 3.1734
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 986.8123
Zero-point vibrational energy (Hartree): 0.171872
Internal energy at 0 K (Hartree): -403.083585
Internal energy at 298.15 K (Hartree): -403.075765
Enthalpy at 298.15 K (Hartree): -403.074821
Free energy at 298.15 K (Hartree): -403.115245
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1885.5001376421
Atomization energy at 298.15 K (kcal/mol): -1898.3684647051
Atomization enthalpy at 298.15 K (kcal/mol): -1909.630368728
Atomization free energy at 298.15 K (kcal/mol): -1749.1185866001