Molecule SMILES: C(Cc1n[nH]nn1)CO
Rotational constants A, B, C (GHz): 5.69418, 0.66487, 0.645
Dipole moment mu (Debye): 2.4959
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1697.1119
Zero-point vibrational energy (Hartree): 0.137123
Internal energy at 0 K (Hartree): -451.308236
Internal energy at 298.15 K (Hartree): -451.299406
Enthalpy at 298.15 K (Hartree): -451.298461
Free energy at 298.15 K (Hartree): -451.34383
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1580.6581479691
Atomization energy at 298.15 K (kcal/mol): -1590.225150183
Atomization enthalpy at 298.15 K (kcal/mol): -1599.707438682
Atomization free energy at 298.15 K (kcal/mol): -1465.8773392341