Molecule SMILES: c1c(noc1N)CC=O
Rotational constants A, B, C (GHz): 6.70449, 0.80003, 0.72664
Dipole moment mu (Debye): 5.9215
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1463.9206
Zero-point vibrational energy (Hartree): 0.111677
Internal energy at 0 K (Hartree): -453.95034
Internal energy at 298.15 K (Hartree): -453.941824
Enthalpy at 298.15 K (Hartree): -453.94088
Free energy at 298.15 K (Hartree): -453.984783
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1517.292916658
Atomization energy at 298.15 K (kcal/mol): -1525.280478719
Atomization enthalpy at 298.15 K (kcal/mol): -1533.577402717
Atomization free energy at 298.15 K (kcal/mol): -1415.520997002