Molecule SMILES: CC(=O)c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 4.17146, 1.10925, 0.88167
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1247.8271
Zero-point vibrational energy (Hartree): 0.113863
Internal energy at 0 K (Hartree): -450.182125
Internal energy at 298.15 K (Hartree): -450.173712
Enthalpy at 298.15 K (Hartree): -450.172768
Free energy at 298.15 K (Hartree): -450.215586
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1501.864980384
Atomization energy at 298.15 K (kcal/mol): -1509.916548363
Atomization enthalpy at 298.15 K (kcal/mol): -1518.213472361
Atomization free energy at 298.15 K (kcal/mol): -1399.116656724