Molecule SMILES: CCC1NC11COC1
Rotational constants A, B, C (GHz): 5.29543, 1.14246, 1.06948
Dipole moment mu (Debye): 1.9712
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1168.4669
Zero-point vibrational energy (Hartree): 0.165184
Internal energy at 0 K (Hartree): -365.01487
Internal energy at 298.15 K (Hartree): -365.00656
Enthalpy at 298.15 K (Hartree): -365.005616
Free energy at 298.15 K (Hartree): -365.048048
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1746.228907655
Atomization energy at 298.15 K (kcal/mol): -1757.900575055
Atomization enthalpy at 298.15 K (kcal/mol): -1768.570110582
Atomization free energy at 298.15 K (kcal/mol): -1619.92703368