Molecule SMILES: CC12CC3C(CC1O)N23
Rotational constants A, B, C (GHz): 2.37932, 1.97195, 1.44931
Dipole moment mu (Debye): 1.908
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 981.3937
Zero-point vibrational energy (Hartree): 0.172181
Internal energy at 0 K (Hartree): -403.122316
Internal energy at 298.15 K (Hartree): -403.114378
Enthalpy at 298.15 K (Hartree): -403.113434
Free energy at 298.15 K (Hartree): -403.154187
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1909.8041887211
Atomization energy at 298.15 K (kcal/mol): -1922.5984697221
Atomization enthalpy at 298.15 K (kcal/mol): -1933.860373745
Atomization free energy at 298.15 K (kcal/mol): -1773.5550420781