Molecule SMILES: c1[nH]c(c(n1)C2CC2)O
Rotational constants A, B, C (GHz): 2.98783, 1.41484, 1.01426
Dipole moment mu (Debye): 2.4542
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1148.2016
Zero-point vibrational energy (Hartree): 0.137724
Internal energy at 0 K (Hartree): -418.027585
Internal energy at 298.15 K (Hartree): -418.019547
Enthalpy at 298.15 K (Hartree): -418.018603
Free energy at 298.15 K (Hartree): -418.060533
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1702.098082212
Atomization energy at 298.15 K (kcal/mol): -1712.163326572
Atomization enthalpy at 298.15 K (kcal/mol): -1721.64624258
Atomization free energy at 298.15 K (kcal/mol): -1586.273098501