Molecule SMILES: CC1NC(C)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.76432, 1.35374, 0.95931
Dipole moment mu (Debye): 3.7827
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1254.0751
Zero-point vibrational energy (Hartree): 0.171129
Internal energy at 0 K (Hartree): -403.181025
Internal energy at 298.15 K (Hartree): -403.172115
Enthalpy at 298.15 K (Hartree): -403.171171
Free energy at 298.15 K (Hartree): -403.214483
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1946.644614602
Atomization energy at 298.15 K (kcal/mol): -1958.8289568551
Atomization enthalpy at 298.15 K (kcal/mol): -1970.090860878
Atomization free energy at 298.15 K (kcal/mol): -1811.391324742