Molecule SMILES: CC12NC1C(=O)NC=C2
Rotational constants A, B, C (GHz): 2.86553, 1.56864, 1.17107
Dipole moment mu (Debye): 3.2509
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1059.3544
Zero-point vibrational energy (Hartree): 0.137831
Internal energy at 0 K (Hartree): -418.034598
Internal energy at 298.15 K (Hartree): -418.02688
Enthalpy at 298.15 K (Hartree): -418.025936
Free energy at 298.15 K (Hartree): -418.066516
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1706.4988028291
Atomization energy at 298.15 K (kcal/mol): -1716.764850069
Atomization enthalpy at 298.15 K (kcal/mol): -1726.247766077
Atomization free energy at 298.15 K (kcal/mol): -1590.027484848