Molecule SMILES: c1c(c[nH]c1N2CC2)O
Rotational constants A, B, C (GHz): 4.52636, 1.02484, 0.87726
Dipole moment mu (Debye): 2.21
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1293.16
Zero-point vibrational energy (Hartree): 0.136613
Internal energy at 0 K (Hartree): -417.999156
Internal energy at 298.15 K (Hartree): -417.990704
Enthalpy at 298.15 K (Hartree): -417.98976
Free energy at 298.15 K (Hartree): -418.032637
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1684.2586288511
Atomization energy at 298.15 K (kcal/mol): -1694.0640844851
Atomization enthalpy at 298.15 K (kcal/mol): -1703.547000493
Atomization free energy at 298.15 K (kcal/mol): -1568.7681074371