Molecule SMILES: CC(C)C(=N)NC(=O)C
Rotational constants A, B, C (GHz): 3.22455, 0.90086, 0.7707
Dipole moment mu (Debye): 4.8532
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1561.3914
Zero-point vibrational energy (Hartree): 0.180609
Internal energy at 0 K (Hartree): -420.463381
Internal energy at 298.15 K (Hartree): -420.452509
Enthalpy at 298.15 K (Hartree): -420.451565
Free energy at 298.15 K (Hartree): -420.500478
Heat capacity at 298.15 K (cal/mol K): 38.235
Atomization energy at 0 K (kcal/mol): -1974.878754548
Atomization energy at 298.15 K (kcal/mol): -1986.7198493781
Atomization enthalpy at 298.15 K (kcal/mol): -1998.5747494061
Atomization free energy at 298.15 K (kcal/mol): -1834.915382134