Molecule SMILES: O=C1NC2C3CC12CC3
Rotational constants A, B, C (GHz): 3.50485, 1.44326, 1.42218
Dipole moment mu (Debye): 3.2983
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 982.4858
Zero-point vibrational energy (Hartree): 0.150421
Internal energy at 0 K (Hartree): -401.879661
Internal energy at 298.15 K (Hartree): -401.872898
Enthalpy at 298.15 K (Hartree): -401.871954
Free energy at 298.15 K (Hartree): -401.910572
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1757.87861224
Atomization energy at 298.15 K (kcal/mol): -1769.6331108281
Atomization enthalpy at 298.15 K (kcal/mol): -1779.709022841
Atomization free energy at 298.15 K (kcal/mol): -1634.398018729