Molecule SMILES: CC1NC(=O)C(C)=C1C
Rotational constants A, B, C (GHz): 2.1741, 1.60782, 0.99313
Dipole moment mu (Debye): 4.2304
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1233.1848
Zero-point vibrational energy (Hartree): 0.169681
Internal energy at 0 K (Hartree): -403.223438
Internal energy at 298.15 K (Hartree): -403.213371
Enthalpy at 298.15 K (Hartree): -403.212426
Free energy at 298.15 K (Hartree): -403.258943
Heat capacity at 298.15 K (cal/mol K): 36.029
Atomization energy at 0 K (kcal/mol): -1973.259153819
Atomization energy at 298.15 K (kcal/mol): -1984.717468159
Atomization enthalpy at 298.15 K (kcal/mol): -1995.978744673
Atomization free energy at 298.15 K (kcal/mol): -1839.290374882