Molecule SMILES: CC(O)C1=NOC=C1N
Rotational constants A, B, C (GHz): 2.53709, 1.49401, 0.99088
Dipole moment mu (Debye): 2.5912
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1166.6575
Zero-point vibrational energy (Hartree): 0.136182
Internal energy at 0 K (Hartree): -455.133624
Internal energy at 298.15 K (Hartree): -455.124954
Enthalpy at 298.15 K (Hartree): -455.12401
Free energy at 298.15 K (Hartree): -455.166862
Heat capacity at 298.15 K (cal/mol K): 32.809
Atomization energy at 0 K (kcal/mol): -1631.9626563
Atomization energy at 298.15 K (kcal/mol): -1641.630687463
Atomization enthalpy at 298.15 K (kcal/mol): -1651.113603471
Atomization free energy at 298.15 K (kcal/mol): -1516.063626527