Molecule SMILES: CCN1C(CO)C1(C)C
Rotational constants A, B, C (GHz): 1.71605, 1.34852, 0.95418
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1410.0091
Zero-point vibrational energy (Hartree): 0.214442
Internal energy at 0 K (Hartree): -405.520912
Internal energy at 298.15 K (Hartree): -405.509608
Enthalpy at 298.15 K (Hartree): -405.508664
Free energy at 298.15 K (Hartree): -405.557295
Heat capacity at 298.15 K (cal/mol K): 41.217
Atomization energy at 0 K (kcal/mol): -2159.241526257
Atomization energy at 298.15 K (kcal/mol): -2173.4778229401
Atomization enthalpy at 298.15 K (kcal/mol): -2187.111710983
Atomization free energy at 298.15 K (kcal/mol): -1999.081776678