Molecule SMILES: CC(C)C1CNC(=O)N1
Rotational constants A, B, C (GHz): 2.77089, 1.17895, 1.08867
Dipole moment mu (Debye): 4.0832
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1239.8996
Zero-point vibrational energy (Hartree): 0.18393
Internal energy at 0 K (Hartree): -420.468565
Internal energy at 298.15 K (Hartree): -420.459208
Enthalpy at 298.15 K (Hartree): -420.458263
Free energy at 298.15 K (Hartree): -420.502609
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -1978.1317612041
Atomization energy at 298.15 K (kcal/mol): -1990.9235321691
Atomization enthalpy at 298.15 K (kcal/mol): -2002.777804688
Atomization free energy at 298.15 K (kcal/mol): -1836.2526038131