Molecule SMILES: CC1(CC1)C1COC=N1
Rotational constants A, B, C (GHz): 3.15046, 1.30629, 1.09263
Dipole moment mu (Debye): 1.4177
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1165.6583
Zero-point vibrational energy (Hartree): 0.17195
Internal energy at 0 K (Hartree): -403.153074
Internal energy at 298.15 K (Hartree): -403.144619
Enthalpy at 298.15 K (Hartree): -403.143675
Free energy at 298.15 K (Hartree): -403.186426
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1929.1051105431
Atomization energy at 298.15 K (kcal/mol): -1941.5749693911
Atomization enthalpy at 298.15 K (kcal/mol): -1952.836873414
Atomization free energy at 298.15 K (kcal/mol): -1793.7853047291