Molecule SMILES: O=C1NCC1C1CCC1
Rotational constants A, B, C (GHz): 3.31801, 1.08866, 0.86465
Dipole moment mu (Debye): 3.4357
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1348.3136
Zero-point vibrational energy (Hartree): 0.172097
Internal energy at 0 K (Hartree): -403.161043
Internal energy at 298.15 K (Hartree): -403.152376
Enthalpy at 298.15 K (Hartree): -403.151432
Free energy at 298.15 K (Hartree): -403.19526
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1934.105729764
Atomization energy at 298.15 K (kcal/mol): -1946.442556704
Atomization enthalpy at 298.15 K (kcal/mol): -1957.704460727
Atomization free energy at 298.15 K (kcal/mol): -1799.328719235