Molecule SMILES: CC1CC(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.46096, 1.53269, 1.16679
Dipole moment mu (Debye): 3.0861
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1135.4491
Zero-point vibrational energy (Hartree): 0.171329
Internal energy at 0 K (Hartree): -403.164951
Internal energy at 298.15 K (Hartree): -403.156504
Enthalpy at 298.15 K (Hartree): -403.15556
Free energy at 298.15 K (Hartree): -403.197881
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1936.558034936
Atomization energy at 298.15 K (kcal/mol): -1949.032913856
Atomization enthalpy at 298.15 K (kcal/mol): -1960.294817879
Atomization free energy at 298.15 K (kcal/mol): -1800.973420324