Molecule SMILES: CC12CCC3NC3C1O2
Rotational constants A, B, C (GHz): 3.16242, 1.52349, 1.22943
Dipole moment mu (Debye): 3.0427
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1073.8049
Zero-point vibrational energy (Hartree): 0.172654
Internal energy at 0 K (Hartree): -403.123722
Internal energy at 298.15 K (Hartree): -403.115947
Enthalpy at 298.15 K (Hartree): -403.115003
Free energy at 298.15 K (Hartree): -403.155488
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1910.686466375
Atomization energy at 298.15 K (kcal/mol): -1923.5830313431
Atomization enthalpy at 298.15 K (kcal/mol): -1934.844935366
Atomization free energy at 298.15 K (kcal/mol): -1774.3714312871