Molecule SMILES: CCC1CC(=N)O1
Rotational constants A, B, C (GHz): 6.85766, 1.62409, 1.43308
Dipole moment mu (Debye): 2.8517
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 871.1532
Zero-point vibrational energy (Hartree): 0.136814
Internal energy at 0 K (Hartree): -325.787161
Internal energy at 298.15 K (Hartree): -325.779995
Enthalpy at 298.15 K (Hartree): -325.779051
Free energy at 298.15 K (Hartree): -325.818536
Heat capacity at 298.15 K (cal/mol K): 26.07
Atomization energy at 0 K (kcal/mol): -1507.5301316361
Atomization energy at 298.15 K (kcal/mol): -1517.253383591
Atomization enthalpy at 298.15 K (kcal/mol): -1526.144558612
Atomization free energy at 298.15 K (kcal/mol): -1402.5949391111