Molecule SMILES: CCNC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.23504, 0.95579, 0.84461
Dipole moment mu (Debye): 3.6786
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1470.481
Zero-point vibrational energy (Hartree): 0.182161
Internal energy at 0 K (Hartree): -420.426649
Internal energy at 298.15 K (Hartree): -420.41649
Enthalpy at 298.15 K (Hartree): -420.415546
Free energy at 298.15 K (Hartree): -420.462921
Heat capacity at 298.15 K (cal/mol K): 36.814
Atomization energy at 0 K (kcal/mol): -1951.82909396
Atomization energy at 298.15 K (kcal/mol): -1964.117602707
Atomization enthalpy at 298.15 K (kcal/mol): -1975.972502735
Atomization free energy at 298.15 K (kcal/mol): -1811.348026621