Molecule SMILES: CN(C)C1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.16243, 1.43075, 1.38806
Dipole moment mu (Debye): 2.8282
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1124.6474
Zero-point vibrational energy (Hartree): 0.181672
Internal energy at 0 K (Hartree): -420.410613
Internal energy at 298.15 K (Hartree): -420.400744
Enthalpy at 298.15 K (Hartree): -420.3998
Free energy at 298.15 K (Hartree): -420.444998
Heat capacity at 298.15 K (cal/mol K): 36.711
Atomization energy at 0 K (kcal/mol): -1941.7663596361
Atomization energy at 298.15 K (kcal/mol): -1954.236845993
Atomization enthalpy at 298.15 K (kcal/mol): -1966.091746021
Atomization free energy at 298.15 K (kcal/mol): -1800.101182814