Molecule SMILES: C1CC1CNC=O
Rotational constants A, B, C (GHz): 8.77999, 1.21604, 1.13227
Dipole moment mu (Debye): 3.7887
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1026.5195
Zero-point vibrational energy (Hartree): 0.137255
Internal energy at 0 K (Hartree): -325.789564
Internal energy at 298.15 K (Hartree): -325.782058
Enthalpy at 298.15 K (Hartree): -325.781114
Free energy at 298.15 K (Hartree): -325.822285
Heat capacity at 298.15 K (cal/mol K): 26.35
Atomization energy at 0 K (kcal/mol): -1509.038035763
Atomization energy at 298.15 K (kcal/mol): -1518.547934658
Atomization enthalpy at 298.15 K (kcal/mol): -1527.439109679
Atomization free energy at 298.15 K (kcal/mol): -1404.947470352