Molecule SMILES: CC(=N)N(C)C(=O)C
Rotational constants A, B, C (GHz): 3.13382, 1.7932, 1.16654
Dipole moment mu (Debye): 1.3599
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1030.2585
Zero-point vibrational energy (Hartree): 0.152746
Internal energy at 0 K (Hartree): -381.162186
Internal energy at 298.15 K (Hartree): -381.152993
Enthalpy at 298.15 K (Hartree): -381.152049
Free energy at 298.15 K (Hartree): -381.197605
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1690.066852155
Atomization energy at 298.15 K (kcal/mol): -1700.295248855
Atomization enthalpy at 298.15 K (kcal/mol): -1710.371788377
Atomization free energy at 298.15 K (kcal/mol): -1571.548599816