Molecule SMILES: CC1(C)C(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.34396, 1.53271, 1.28124
Dipole moment mu (Debye): 2.5225
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1110.3525
Zero-point vibrational energy (Hartree): 0.169145
Internal energy at 0 K (Hartree): -403.143348
Internal energy at 298.15 K (Hartree): -403.134131
Enthalpy at 298.15 K (Hartree): -403.133187
Free energy at 298.15 K (Hartree): -403.176795
Heat capacity at 298.15 K (cal/mol K): 35.23
Atomization energy at 0 K (kcal/mol): -1923.001958009
Atomization energy at 298.15 K (kcal/mol): -1934.9936549991
Atomization enthalpy at 298.15 K (kcal/mol): -1946.255559022
Atomization free energy at 298.15 K (kcal/mol): -1787.7417655501