Molecule SMILES: c1cn[nH]c1C2(CC2)O
Rotational constants A, B, C (GHz): 3.72293, 1.2505, 1.02167
Dipole moment mu (Debye): 2.2508
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1151.4534
Zero-point vibrational energy (Hartree): 0.137473
Internal energy at 0 K (Hartree): -418.008197
Internal energy at 298.15 K (Hartree): -418.000297
Enthalpy at 298.15 K (Hartree): -417.999352
Free energy at 298.15 K (Hartree): -418.041058
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1689.9319377201
Atomization energy at 298.15 K (kcal/mol): -1700.0837783221
Atomization enthalpy at 298.15 K (kcal/mol): -1709.566066821
Atomization free energy at 298.15 K (kcal/mol): -1574.0523607261