Molecule SMILES: CN=C1OCC2(C)CC12
Rotational constants A, B, C (GHz): 3.92606, 1.10455, 1.00077
Dipole moment mu (Debye): 2.8976
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1280.1159
Zero-point vibrational energy (Hartree): 0.170938
Internal energy at 0 K (Hartree): -403.16133
Internal energy at 298.15 K (Hartree): -403.152389
Enthalpy at 298.15 K (Hartree): -403.151445
Free energy at 298.15 K (Hartree): -403.195005
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1934.285824847
Atomization energy at 298.15 K (kcal/mol): -1946.450714321
Atomization enthalpy at 298.15 K (kcal/mol): -1957.712618344
Atomization free energy at 298.15 K (kcal/mol): -1799.16870444