Molecule SMILES: CC12CCC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.67432, 1.58322, 1.26174
Dipole moment mu (Debye): 3.1875
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1075.6828
Zero-point vibrational energy (Hartree): 0.172495
Internal energy at 0 K (Hartree): -403.166986
Internal energy at 298.15 K (Hartree): -403.158838
Enthalpy at 298.15 K (Hartree): -403.157894
Free energy at 298.15 K (Hartree): -403.199636
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1937.8350157511
Atomization energy at 298.15 K (kcal/mol): -1950.4975198621
Atomization enthalpy at 298.15 K (kcal/mol): -1961.759423885
Atomization free energy at 298.15 K (kcal/mol): -1802.0746986191