Molecule SMILES: CC(C)C1C2NC2C1=O
Rotational constants A, B, C (GHz): 2.40164, 1.45519, 1.01651
Dipole moment mu (Debye): 3.5445
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1218.2018
Zero-point vibrational energy (Hartree): 0.16977
Internal energy at 0 K (Hartree): -403.123803
Internal energy at 298.15 K (Hartree): -403.114707
Enthalpy at 298.15 K (Hartree): -403.113762
Free energy at 298.15 K (Hartree): -403.15774
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1910.737294604
Atomization energy at 298.15 K (kcal/mol): -1922.8049201831
Atomization enthalpy at 298.15 K (kcal/mol): -1934.066196697
Atomization free energy at 298.15 K (kcal/mol): -1775.7845815551