Molecule SMILES: CC1CC2N3CC3C12O
Rotational constants A, B, C (GHz): 2.19555, 1.77049, 1.49632
Dipole moment mu (Debye): 2.5645
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1016.8556
Zero-point vibrational energy (Hartree): 0.170752
Internal energy at 0 K (Hartree): -403.071679
Internal energy at 298.15 K (Hartree): -403.063428
Enthalpy at 298.15 K (Hartree): -403.062483
Free energy at 298.15 K (Hartree): -403.103792
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1878.0290154881
Atomization energy at 298.15 K (kcal/mol): -1890.626886172
Atomization enthalpy at 298.15 K (kcal/mol): -1901.888162686
Atomization free energy at 298.15 K (kcal/mol): -1741.931726023