Molecule SMILES: CCC(C)NC=O
Rotational constants A, B, C (GHz): 3.11831, 1.99408, 1.42419
Dipole moment mu (Debye): 3.6266
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 915.0703
Zero-point vibrational energy (Hartree): 0.158888
Internal energy at 0 K (Hartree): -327.016183
Internal energy at 298.15 K (Hartree): -327.007455
Enthalpy at 298.15 K (Hartree): -327.006511
Free energy at 298.15 K (Hartree): -327.050161
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1650.9008779201
Atomization energy at 298.15 K (kcal/mol): -1661.421066305
Atomization enthalpy at 298.15 K (kcal/mol): -1671.498233336
Atomization free energy at 298.15 K (kcal/mol): -1534.2281295501