Molecule SMILES: C1CC2C3C4C(C3O1)N24
Rotational constants A, B, C (GHz): 3.14195, 2.04816, 1.6766
Dipole moment mu (Debye): 0.9818
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 853.0218
Zero-point vibrational energy (Hartree): 0.151655
Internal energy at 0 K (Hartree): -401.890108
Internal energy at 298.15 K (Hartree): -401.88409
Enthalpy at 298.15 K (Hartree): -401.883146
Free energy at 298.15 K (Hartree): -401.920125
Heat capacity at 298.15 K (cal/mol K): 25.892
Atomization energy at 0 K (kcal/mol): -1764.4341987631
Atomization energy at 298.15 K (kcal/mol): -1776.6561915561
Atomization enthalpy at 298.15 K (kcal/mol): -1786.732103569
Atomization free energy at 298.15 K (kcal/mol): -1640.3926122061