Molecule SMILES: CC(C)C1CCC(=N)O1
Rotational constants A, B, C (GHz): 2.65611, 1.20711, 1.07924
Dipole moment mu (Debye): 3.213
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1265.4182
Zero-point vibrational energy (Hartree): 0.194751
Internal energy at 0 K (Hartree): -404.386756
Internal energy at 298.15 K (Hartree): -404.377364
Enthalpy at 298.15 K (Hartree): -404.37642
Free energy at 298.15 K (Hartree): -404.421083
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -2075.4000487671
Atomization energy at 298.15 K (kcal/mol): -2089.0590371701
Atomization enthalpy at 298.15 K (kcal/mol): -2101.506933203
Atomization free energy at 298.15 K (kcal/mol): -1927.3211024561