Molecule SMILES: CCCOc1cnno1
Rotational constants A, B, C (GHz): 6.65451, 0.72487, 0.66174
Dipole moment mu (Debye): 4.3859
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1660.9713
Zero-point vibrational energy (Hartree): 0.134122
Internal energy at 0 K (Hartree): -455.122157
Internal energy at 298.15 K (Hartree): -455.113084
Enthalpy at 298.15 K (Hartree): -455.11214
Free energy at 298.15 K (Hartree): -455.157207
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1624.7670105971
Atomization energy at 298.15 K (kcal/mol): -1634.182155633
Atomization enthalpy at 298.15 K (kcal/mol): -1643.665071641
Atomization free energy at 298.15 K (kcal/mol): -1510.0050271321