Molecule SMILES: CC1N2C3CCC2C13O
Rotational constants A, B, C (GHz): 2.81648, 1.58819, 1.3604
Dipole moment mu (Debye): 1.6317
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1044.456
Zero-point vibrational energy (Hartree): 0.172137
Internal energy at 0 K (Hartree): -403.099052
Internal energy at 298.15 K (Hartree): -403.091055
Enthalpy at 298.15 K (Hartree): -403.090111
Free energy at 298.15 K (Hartree): -403.131018
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1895.205819345
Atomization energy at 298.15 K (kcal/mol): -1907.963077315
Atomization enthalpy at 298.15 K (kcal/mol): -1919.224981338
Atomization free energy at 298.15 K (kcal/mol): -1759.016286057