Molecule SMILES: CC1NC11CCC1O
Rotational constants A, B, C (GHz): 3.08359, 1.66681, 1.41332
Dipole moment mu (Debye): 1.4474
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 979.3863
Zero-point vibrational energy (Hartree): 0.16534
Internal energy at 0 K (Hartree): -365.02851
Internal energy at 298.15 K (Hartree): -365.020265
Enthalpy at 298.15 K (Hartree): -365.019321
Free energy at 298.15 K (Hartree): -365.06087
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1754.788130415
Atomization energy at 298.15 K (kcal/mol): -1766.5005859
Atomization enthalpy at 298.15 K (kcal/mol): -1777.170121427
Atomization free energy at 298.15 K (kcal/mol): -1627.972954078