Molecule SMILES: CCC1CN1CC(C)O
Rotational constants A, B, C (GHz): 3.82334, 0.70764, 0.6573
Dipole moment mu (Debye): 2.9539
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1837.7452
Zero-point vibrational energy (Hartree): 0.21581
Internal energy at 0 K (Hartree): -405.525783
Internal energy at 298.15 K (Hartree): -405.515097
Enthalpy at 298.15 K (Hartree): -405.514153
Free energy at 298.15 K (Hartree): -405.562113
Heat capacity at 298.15 K (cal/mol K): 39.295
Atomization energy at 0 K (kcal/mol): -2162.298122596
Atomization energy at 298.15 K (kcal/mol): -2176.9222198411
Atomization enthalpy at 298.15 K (kcal/mol): -2190.556107884
Atomization free energy at 298.15 K (kcal/mol): -2002.10511504