Molecule SMILES: CN=C1OC2C(C)CC12
Rotational constants A, B, C (GHz): 3.27158, 1.16401, 1.05529
Dipole moment mu (Debye): 2.2515
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1250.74
Zero-point vibrational energy (Hartree): 0.170719
Internal energy at 0 K (Hartree): -403.134771
Internal energy at 298.15 K (Hartree): -403.125831
Enthalpy at 298.15 K (Hartree): -403.124886
Free energy at 298.15 K (Hartree): -403.168873
Heat capacity at 298.15 K (cal/mol K): 32.925
Atomization energy at 0 K (kcal/mol): -1917.619813316
Atomization energy at 298.15 K (kcal/mol): -1929.785330299
Atomization enthalpy at 298.15 K (kcal/mol): -1941.046606813
Atomization free energy at 298.15 K (kcal/mol): -1782.770639252