Molecule SMILES: CCC12CC1C(=N)OC2
Rotational constants A, B, C (GHz): 3.90941, 1.10025, 0.9897
Dipole moment mu (Debye): 3.4887
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1266.2787
Zero-point vibrational energy (Hartree): 0.172042
Internal energy at 0 K (Hartree): -403.166407
Internal energy at 298.15 K (Hartree): -403.15788
Enthalpy at 298.15 K (Hartree): -403.156935
Free energy at 298.15 K (Hartree): -403.199633
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1937.4716880401
Atomization energy at 298.15 K (kcal/mol): -1949.8963662401
Atomization enthalpy at 298.15 K (kcal/mol): -1961.157642754
Atomization free energy at 298.15 K (kcal/mol): -1802.0728160921