Molecule SMILES: c1c(nno1)CCCO
Rotational constants A, B, C (GHz): 6.16294, 0.65204, 0.59618
Dipole moment mu (Debye): 4.0462
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1756.8348
Zero-point vibrational energy (Hartree): 0.134985
Internal energy at 0 K (Hartree): -455.117126
Internal energy at 298.15 K (Hartree): -455.108176
Enthalpy at 298.15 K (Hartree): -455.107232
Free energy at 298.15 K (Hartree): -455.15258
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1621.6100128181
Atomization energy at 298.15 K (kcal/mol): -1631.1023414611
Atomization enthalpy at 298.15 K (kcal/mol): -1640.5852574691
Atomization free energy at 298.15 K (kcal/mol): -1507.101542989