Molecule SMILES: CN=C1CC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.72988, 1.38006, 0.92712
Dipole moment mu (Debye): 2.0185
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1224.577
Zero-point vibrational energy (Hartree): 0.136966
Internal energy at 0 K (Hartree): -418.066402
Internal energy at 298.15 K (Hartree): -418.057951
Enthalpy at 298.15 K (Hartree): -418.057006
Free energy at 298.15 K (Hartree): -418.100803
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1726.456099065
Atomization energy at 298.15 K (kcal/mol): -1736.2621822081
Atomization enthalpy at 298.15 K (kcal/mol): -1745.744470707
Atomization free energy at 298.15 K (kcal/mol): -1611.542885931