Molecule SMILES: CC12CC1C(=N)OCC2
Rotational constants A, B, C (GHz): 2.6613, 1.52617, 1.15239
Dipole moment mu (Debye): 3.3619
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1125.7057
Zero-point vibrational energy (Hartree): 0.172586
Internal energy at 0 K (Hartree): -403.161783
Internal energy at 298.15 K (Hartree): -403.15353
Enthalpy at 298.15 K (Hartree): -403.152586
Free energy at 298.15 K (Hartree): -403.194591
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1934.5700864241
Atomization energy at 298.15 K (kcal/mol): -1947.16670209
Atomization enthalpy at 298.15 K (kcal/mol): -1958.428606113
Atomization free energy at 298.15 K (kcal/mol): -1798.9089157141