Molecule SMILES: CCC1(CCO)CN1C
Rotational constants A, B, C (GHz): 1.91793, 1.11397, 0.80927
Dipole moment mu (Debye): 1.2826
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1543.4552
Zero-point vibrational energy (Hartree): 0.215262
Internal energy at 0 K (Hartree): -405.514346
Internal energy at 298.15 K (Hartree): -405.503282
Enthalpy at 298.15 K (Hartree): -405.502338
Free energy at 298.15 K (Hartree): -405.550688
Heat capacity at 298.15 K (cal/mol K): 40.263
Atomization energy at 0 K (kcal/mol): -2155.1213021631
Atomization energy at 298.15 K (kcal/mol): -2169.5082010061
Atomization enthalpy at 298.15 K (kcal/mol): -2183.142089049
Atomization free energy at 298.15 K (kcal/mol): -1994.935824715