Molecule SMILES: CCC(C)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.97055, 0.84279, 0.8259
Dipole moment mu (Debye): 2.8825
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1524.1301
Zero-point vibrational energy (Hartree): 0.193291
Internal energy at 0 K (Hartree): -404.361866
Internal energy at 298.15 K (Hartree): -404.351965
Enthalpy at 298.15 K (Hartree): -404.35102
Free energy at 298.15 K (Hartree): -404.397309
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -2059.7813497571
Atomization energy at 298.15 K (kcal/mol): -2073.1209360791
Atomization enthalpy at 298.15 K (kcal/mol): -2085.568204603
Atomization free energy at 298.15 K (kcal/mol): -1912.4027034901