Molecule SMILES: C(c1[nH]nc(n1)N)O
Rotational constants A, B, C (GHz): 6.95282, 1.29588, 1.10246
Dipole moment mu (Debye): 2.7175
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1013.4282
Zero-point vibrational energy (Hartree): 0.109356
Internal energy at 0 K (Hartree): -412.062756
Internal energy at 298.15 K (Hartree): -412.055067
Enthalpy at 298.15 K (Hartree): -412.054122
Free energy at 298.15 K (Hartree): -412.095102
Heat capacity at 298.15 K (cal/mol K): 27.492
Atomization energy at 0 K (kcal/mol): -1330.807909511
Atomization energy at 298.15 K (kcal/mol): -1338.424613753
Atomization enthalpy at 298.15 K (kcal/mol): -1346.128541746
Atomization free energy at 298.15 K (kcal/mol): -1236.487031721