Molecule SMILES: O=C1NCCC2CC1C2
Rotational constants A, B, C (GHz): 2.51982, 1.73494, 1.26079
Dipole moment mu (Debye): 3.8072
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1047.5115
Zero-point vibrational energy (Hartree): 0.175401
Internal energy at 0 K (Hartree): -403.180169
Internal energy at 298.15 K (Hartree): -403.172752
Enthalpy at 298.15 K (Hartree): -403.171808
Free energy at 298.15 K (Hartree): -403.211855
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1946.107466898
Atomization energy at 298.15 K (kcal/mol): -1959.2286800881
Atomization enthalpy at 298.15 K (kcal/mol): -1970.490584111
Atomization free energy at 298.15 K (kcal/mol): -1809.7422310901