Molecule SMILES: O=CNC1C2CCCC12
Rotational constants A, B, C (GHz): 2.96975, 1.25458, 1.20027
Dipole moment mu (Debye): 3.5631
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1141.9626
Zero-point vibrational energy (Hartree): 0.173326
Internal energy at 0 K (Hartree): -403.174883
Internal energy at 298.15 K (Hartree): -403.166549
Enthalpy at 298.15 K (Hartree): -403.165605
Free energy at 298.15 K (Hartree): -403.208579
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1942.790454324
Atomization energy at 298.15 K (kcal/mol): -1955.336241761
Atomization enthalpy at 298.15 K (kcal/mol): -1966.598145784
Atomization free energy at 298.15 K (kcal/mol): -1807.686511606