Molecule SMILES: CC1CC(C)N=C(C)O1
Rotational constants A, B, C (GHz): 1.87341, 1.64312, 0.9316
Dipole moment mu (Debye): 1.813
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1333.6288
Zero-point vibrational energy (Hartree): 0.193614
Internal energy at 0 K (Hartree): -404.392875
Internal energy at 298.15 K (Hartree): -404.383224
Enthalpy at 298.15 K (Hartree): -404.38228
Free energy at 298.15 K (Hartree): -404.427062
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -2079.239776338
Atomization energy at 298.15 K (kcal/mol): -2092.73623991
Atomization enthalpy at 298.15 K (kcal/mol): -2105.184135943
Atomization free energy at 298.15 K (kcal/mol): -1931.072978767