Molecule SMILES: CC1=CNC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.32045, 1.62411, 1.21281
Dipole moment mu (Debye): 3.2388
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1114.0716
Zero-point vibrational energy (Hartree): 0.169691
Internal energy at 0 K (Hartree): -403.211988
Internal energy at 298.15 K (Hartree): -403.202322
Enthalpy at 298.15 K (Hartree): -403.201378
Free energy at 298.15 K (Hartree): -403.245838
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -1966.074175769
Atomization energy at 298.15 K (kcal/mol): -1977.784121218
Atomization enthalpy at 298.15 K (kcal/mol): -1989.046025241
Atomization free energy at 298.15 K (kcal/mol): -1831.066869437