Molecule SMILES: CCC1(C)CCC(=N)O1
Rotational constants A, B, C (GHz): 2.42574, 1.28122, 1.13001
Dipole moment mu (Debye): 3.2762
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1242.885
Zero-point vibrational energy (Hartree): 0.194096
Internal energy at 0 K (Hartree): -404.392174
Internal energy at 298.15 K (Hartree): -404.382713
Enthalpy at 298.15 K (Hartree): -404.381768
Free energy at 298.15 K (Hartree): -404.426296
Heat capacity at 298.15 K (cal/mol K): 36.138
Atomization energy at 0 K (kcal/mol): -2078.7998925291
Atomization energy at 298.15 K (kcal/mol): -2092.4155828111
Atomization enthalpy at 298.15 K (kcal/mol): -2104.862851335
Atomization free energy at 298.15 K (kcal/mol): -1930.5923068731