Molecule SMILES: CCC1C2N1C1CC21O
Rotational constants A, B, C (GHz): 4.47606, 0.97059, 0.90332
Dipole moment mu (Debye): 2.4612
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1362.9504
Zero-point vibrational energy (Hartree): 0.169598
Internal energy at 0 K (Hartree): -403.057336
Internal energy at 298.15 K (Hartree): -403.048564
Enthalpy at 298.15 K (Hartree): -403.04762
Free energy at 298.15 K (Hartree): -403.090538
Heat capacity at 298.15 K (cal/mol K): 34.163
Atomization energy at 0 K (kcal/mol): -1869.0286539011
Atomization energy at 298.15 K (kcal/mol): -1881.2995923961
Atomization enthalpy at 298.15 K (kcal/mol): -1892.561496419
Atomization free energy at 298.15 K (kcal/mol): -1733.614721737