Molecule SMILES: C1NC1C1OC2CCC12
Rotational constants A, B, C (GHz): 3.7573, 1.13157, 1.0149
Dipole moment mu (Debye): 1.5903
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1238.1924
Zero-point vibrational energy (Hartree): 0.172561
Internal energy at 0 K (Hartree): -403.081582
Internal energy at 298.15 K (Hartree): -403.073644
Enthalpy at 298.15 K (Hartree): -403.0727
Free energy at 298.15 K (Hartree): -403.114864
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1884.243237115
Atomization energy at 298.15 K (kcal/mol): -1897.037518116
Atomization enthalpy at 298.15 K (kcal/mol): -1908.299422139
Atomization free energy at 298.15 K (kcal/mol): -1748.879505671