Molecule SMILES: CCCN1CC1(C)CO
Rotational constants A, B, C (GHz): 4.2729, 0.69055, 0.6589
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1829.1611
Zero-point vibrational energy (Hartree): 0.215038
Internal energy at 0 K (Hartree): -405.522473
Internal energy at 298.15 K (Hartree): -405.511399
Enthalpy at 298.15 K (Hartree): -405.510455
Free energy at 298.15 K (Hartree): -405.558969
Heat capacity at 298.15 K (cal/mol K): 40.296
Atomization energy at 0 K (kcal/mol): -2160.221067806
Atomization energy at 298.15 K (kcal/mol): -2174.601691559
Atomization enthalpy at 298.15 K (kcal/mol): -2188.235579602
Atomization free energy at 298.15 K (kcal/mol): -2000.132226744