Molecule SMILES: CCC1CC(=N)OC1C
Rotational constants A, B, C (GHz): 2.50274, 1.20161, 0.89624
Dipole moment mu (Debye): 3.4132
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1374.0273
Zero-point vibrational energy (Hartree): 0.194723
Internal energy at 0 K (Hartree): -404.387424
Internal energy at 298.15 K (Hartree): -404.378023
Enthalpy at 298.15 K (Hartree): -404.377079
Free energy at 298.15 K (Hartree): -404.421643
Heat capacity at 298.15 K (cal/mol K): 35.584
Atomization energy at 0 K (kcal/mol): -2075.819224779
Atomization energy at 298.15 K (kcal/mol): -2089.472565601
Atomization enthalpy at 298.15 K (kcal/mol): -2101.920461634
Atomization free energy at 298.15 K (kcal/mol): -1927.6725074961