Molecule SMILES: CN=C1OC2(C)C(C)C12
Rotational constants A, B, C (GHz): 2.63107, 1.28686, 1.05321
Dipole moment mu (Debye): 2.4851
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1255.8261
Zero-point vibrational energy (Hartree): 0.168824
Internal energy at 0 K (Hartree): -403.130754
Internal energy at 298.15 K (Hartree): -403.121113
Enthalpy at 298.15 K (Hartree): -403.120169
Free energy at 298.15 K (Hartree): -403.165157
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1915.099109663
Atomization energy at 298.15 K (kcal/mol): -1926.824742837
Atomization enthalpy at 298.15 K (kcal/mol): -1938.08664686
Atomization free energy at 298.15 K (kcal/mol): -1780.438815808