Molecule SMILES: C1C2NC2C11CCCO1
Rotational constants A, B, C (GHz): 3.64042, 1.32859, 1.20357
Dipole moment mu (Debye): 0.8879
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1102.7951
Zero-point vibrational energy (Hartree): 0.172819
Internal energy at 0 K (Hartree): -403.109109
Internal energy at 298.15 K (Hartree): -403.101442
Enthalpy at 298.15 K (Hartree): -403.100497
Free energy at 298.15 K (Hartree): -403.141591
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1901.516677358
Atomization energy at 298.15 K (kcal/mol): -1914.4810132981
Atomization enthalpy at 298.15 K (kcal/mol): -1925.742289812
Atomization free energy at 298.15 K (kcal/mol): -1765.650938714