Molecule SMILES: CCN1C(C)C(O)C1=O
Rotational constants A, B, C (GHz): 2.20823, 1.39026, 0.99013
Dipole moment mu (Debye): 2.779
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1263.8053
Zero-point vibrational energy (Hartree): 0.169197
Internal energy at 0 K (Hartree): -440.310249
Internal energy at 298.15 K (Hartree): -440.299992
Enthalpy at 298.15 K (Hartree): -440.299048
Free energy at 298.15 K (Hartree): -440.346198
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1891.057984855
Atomization energy at 298.15 K (kcal/mol): -1902.396444976
Atomization enthalpy at 298.15 K (kcal/mol): -1913.658348999
Atomization free energy at 298.15 K (kcal/mol): -1757.1117962421