Molecule SMILES: CN=C1OC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.69728, 1.53734, 1.16856
Dipole moment mu (Debye): 2.3155
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1133.2806
Zero-point vibrational energy (Hartree): 0.171174
Internal energy at 0 K (Hartree): -403.147326
Internal energy at 298.15 K (Hartree): -403.1387
Enthalpy at 298.15 K (Hartree): -403.137756
Free energy at 298.15 K (Hartree): -403.180802
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1925.498188811
Atomization energy at 298.15 K (kcal/mol): -1937.86074362
Atomization enthalpy at 298.15 K (kcal/mol): -1949.122647643
Atomization free energy at 298.15 K (kcal/mol): -1790.256194113