Molecule SMILES: CC1CC(C)N=CO1
Rotational constants A, B, C (GHz): 3.64928, 1.66629, 1.22332
Dipole moment mu (Debye): 2.2128
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1024.0022
Zero-point vibrational energy (Hartree): 0.166367
Internal energy at 0 K (Hartree): -365.092907
Internal energy at 298.15 K (Hartree): -365.084946
Enthalpy at 298.15 K (Hartree): -365.084002
Free energy at 298.15 K (Hartree): -365.124992
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1795.1978274881
Atomization energy at 298.15 K (kcal/mol): -1807.0884955291
Atomization enthalpy at 298.15 K (kcal/mol): -1817.758031056
Atomization free energy at 298.15 K (kcal/mol): -1668.2100861761