Molecule SMILES: c1(=O)[nH]nnc(n1)O
Rotational constants A, B, C (GHz): 4.23264, 2.07251, 1.39127
Dipole moment mu (Debye): 3.4265
Isotropic polarizability alpha (Bohr^3): 51.74
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0997
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 773.4256
Zero-point vibrational energy (Hartree): 0.062395
Internal energy at 0 K (Hartree): -446.789041
Internal energy at 298.15 K (Hartree): -446.783153
Enthalpy at 298.15 K (Hartree): -446.782209
Free energy at 298.15 K (Hartree): -446.819332
Heat capacity at 298.15 K (cal/mol K): 21.482
Atomization energy at 0 K (kcal/mol): -1023.058670641
Atomization energy at 298.15 K (kcal/mol): -1028.2506801071
Atomization enthalpy at 298.15 K (kcal/mol): -1033.583251589
Atomization free energy at 298.15 K (kcal/mol): -953.934161728